metabolite_name S00016738 S00016739 S00016740 S00016741 S00016742 S00016743 S00016744 S00016745 S00016746 S00016747 S00016748 S00016749 S00016750 S00016751 S00016752 (-)-COTININE (CAS# 486-56-6); (M+H)+ 400024 907065 819455 584847 1571799 360194 1198553 588006 (-)-SALSOLINOL (CAS# 27740-96-1); (M+H)+ 9925 8834 10015 (2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M+H)+ 2570 1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+ 13387 6215 10409 1378 2980 3476 1745 1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+ 3187 8078 3508 1-METHYLXANTHINE (CAS# 6136-37-4); (M+H)+ 3036 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+ 4566 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O] 32429 71814 65368 24654 4390 9412 6131 7127 11012 3498 49880 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+ 932440 789945 454891 518303 509913 1198943 949339 1104512 657314 367621 1569792 1105808 480871 570692 823334 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+ 84794 111355 314357 259273 279210 205161 189440 11-DEOXYCORTICOSTERONE (CAS# 64-85-7); (M+NA)+ 82989 11-DEOXYCORTISOL (CAS# 152-58-9); (M+H)+ 1223 15538 12210 10176 13390 9800 10442 11-DEOXYCORTISOL (CAS# 152-58-9); (M+NA)+ 259286 508318 421657 216014 286916 326721 245350 341146 421136 349197 332054 16:0 LYSO PC (CAS# 17364-16-8); (M+H)+ 844553 1582319 1635503 272026 828097 408295 279290 424462 1001330 1624152 1619048 1422648 1337080 208357 599799 16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+ 2333430 3792311 4052563 5315825 14100000 4511928 3413519 5500630 3928908 223813 13900000 3367225 3461237 4928650 4920060 16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+ 18820 30833 34079 76175 54362 27650 20543 302932 100428 18:0 LYSO-PE (CAS# 69747-55-3); (2M+NA)+ 1421 18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+ 8604 5755 18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+ 19749 19776 19892 12896 14310 8078 17046 20332 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+ 847075 743406 821680 542735 1061649 2'-DEOXYINOSINE (CAS# 890-38-0); (2M+NA)+ 1859 2'-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+ 2967 54030 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+ 102686 96756 106677 127707 106556 66253 91510 98839 16615 99872 2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M+NA)+ 48192 107159 68879 93778 46011 95304 100425 116551 155859 84665 106695 84491 71145 143929 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M+H)+ 2604 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M+NA)+ 6464 3776 5903 2-HYDROXYBUTYRATE (CAS# ); (M+NA)+ 59854 93289 92833 65008 46777 80517 81397 122154 138903 114078 87908 71679 100425 97690 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+H)+ 2782 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+ 91307 121384 113862 43372 188673 164259 147899 197768 137711 151754 96477 121472 196290 187138 2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O] 91214 10278 49697 102399 53634 19593 78659 15404 27261 4378 48002 56790 6845 17770 20:0 LYSO PC (CAS# 108341-80-6); (M+H)+ 12973 3565 20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+ 216501 307623 41031 100346 14206 99645 295141 221447 147609 355255 71125 195186 40548 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+ 5214 19262 15524 25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+H)+[-H2O] 8260 3131 1033 1076 1198 4623 14752 4516 25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+NA)+ 1530 3'-CMP (CAS# 63-37-6); (M+H)+ 5182 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+H)+ 5905 30245 12462 15452 30463 41303 40296 19307 13545 32991 16840 45482 27778 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+ 73549 41732 62759 63809 26284 70393 88646 86606 57181 60696 60313 35253 57435 52831 68512 3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+H)+[-H2O] 8613 5645 17294 3180 11255 3-DEHYDROXYCARNITINE (CAS# 407-64-7); (M+H)+ 87391 52628 73875 178953 28669 83814 68537 59491 61616 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+ 2950 10232 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+NA)+ 18014 5644 35965 13402 1347 10871 7778 2799 5104 3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O] 522024 807275 682826 777725 276347 953897 1009218 1038548 1112826 819101 980077 694946 762354 908371 914037 3-HYDROXYBENZYL ALCOHOL (CAS# 620-24-6); (M+H)+ 8030 10607 10366 19619 16831 15881 20984 14478 15183 9058 13125 18993 17316 3-HYDROXYPROPANOATE (CAS# 503-66-2); (M+NA)+ 21470 23736 3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+ 6002 5979 3747 10694 4214 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+H)+ 2782 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+ 91307 121384 113862 43259 188524 164259 147561 197768 137711 151754 96477 121472 196290 187138 3-METHYLADENINE (CAS# 5142-23-4); (M+H)+ 1115 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+H)+[-H2O] 4441 4279 5335 3048 3851 2865 5125 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+ 97965 122115 153198 194110 48234 324976 263632 255041 316712 187927 172161 88059 196266 312813 262344 3-METHYLHISTAMINE (CAS# 644-42-8); (M+H)+ 22694 15457 13386 10696 12324 12937 18284 13429 7836 9004 9917 18006 11124 9318 15366 3-METHYLXANTHINE (CAS# 1076-22-8); (M+H)+ 24764 44037 21315 21395 7629 26255 37774 45739 61968 105998 29306 26476 34940 50321 51021 3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M+H)+ 3514 7290 15091 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+ 20105 24388 4-AMINOBENZOATE (CAS# 150-13-0); (M+H)+ 10449 1068 1578 7326 9993 3571 14581 4-COUMARATE (CAS# 501-98-4); (M+H)+ 2615 2094 4-COUMARATE (CAS# 501-98-4); (M+H)+[-H2O] 4253 1126 1671 1594 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M+H)+ 63409 35597 104055 29788 19910 44667 60709 44195 48371 23296 30405 29412 26713 4-HYDROXY-3-METHOXY-BENZENEMETHANOL (CAS# 498-00-0); (M+H)+[-H2O] 26133 9666 3542 26626 21777 4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+ 1269 1244 4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M+H)+ 2656 4390 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+ 26144 106430 42346 118891 126335 60858 122611 104051 69064 22506 73862 128681 20468 60904 4-PYRIDOXATE (CAS# 82-82-6); (M+H)+ 21202 14309 30208 4-PYRIDOXATE (CAS# 82-82-6); (M+H)+[-H2O] 10820 6173 3426 4-PYRIDOXATE (CAS# 82-82-6); (M+NA)+ 4356 5972 4189 4058 2722 7127 3966 3711 2794 1289 5258 4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+ 9032 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+ 34158 38867 17599 59283 46039 52917 59107 37956 37734 64633 43700 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+ 20894 27800 5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+ 1269 1244 5-AMINOLEVULINATE (CAS# 106-60-5); (M+NA)+ 11763 5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+ 941061 657356 3901441 938058 2629677 806890 730410 699189 815600 736392 798856 874222 756468 704205 871900 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+ 2799 4634 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M+H)+ 57121 68591 80895 86357 53737 26889 24157 30474 105569 22110 38470 5-METHYLCYTOSINE (CAS# 554-01-8); (2M+H)+ 1113 5-OXOPROLINE (CAS# 4042-36-8); (M+H)+ 336822 424957 401878 246126 196518 323240 349585 150870 170037 183481 330833 392076 523247 5-OXOPROLINE (CAS# 4042-36-8); (M+NA)+ 163889 118508 147263 5-VALEROLACTONE (CAS# 542-28-9); (M+H)+ 1569 5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O] 73808 133739 149805 144912 69295 220615 151537 273117 238030 152718 168435 139314 94154 115069 132236 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+H)+[-H2O] 4415 4276 5579 3060 3851 2874 5082 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+ 97815 170788 153198 194110 58260 324976 263632 255041 316712 221881 239678 151323 196266 312813 262344 6-HYDROXYDOPAMINE (CAS# 0); (2M+H)+[-H2O] 1672 4638 2160 6319 ABRINE (CAS# 526-31-8); (M+H)+ 1155 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)+ 2648 3383 7553 2893 4743 2896 ADENINE (CAS# 73-24-5); (M+H)+ 84240 80593 64810 55889 63781 72060 113095 64014 ADENOSINE (CAS# 58-61-7); (M+H)+ 847075 743406 821680 542735 1061649 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (2M+H)+ 3328 8631 6674 2616 5829 5404 3722 16468 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+ 906384 1252610 1316715 994479 309559 871941 772724 1013557 632869 1056624 1064568 1131445 1851702 88295 1183350 ADENOSINE 5'-PHOSPHOSULFATE (CAS# 485-84-7); (M+NA)+ 1635 ADIPIC ACID (CAS# 124-04-9 ); (M+H)+ 2782 ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+ 91307 121384 113862 43259 188524 164259 147561 197768 137711 151754 96477 121472 196290 187138 AHBA (CAS# 76045-71-1); (M+H)+ 49883 ALANINE (CAS# 56-41-7); (M+H)+ 48993 26757 33353 25491 4801 16461 23512 23568 23946 16486 6920 22091 34194 ALDOSTERONE (CAS# 52-39-1); (M+NA)+ 28510 30192 28625 3335 20393 46212 14774 34148 ALLANTOIN (CAS# 97-59-6); (M+NA)+ 42681 17836 48353 55326 8535 3769 48525 23161 14181 19964 36645 ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O] 2950 10232 ALLOSE (CAS# 2595-97-3); (M+NA)+[-H2O] 18014 5644 35965 13402 1347 10871 7778 2799 5104 ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M+NA)+ 1100 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+ 121471 61176 199743 247381 152714 33368 49093 69511 35295 81463 62584 61743 81013 105753 67095 ANTHRANILATE (CAS# 118-92-3); (M+H)+ 10170 1490 4872 8017 8558 ARABINOSE (CAS# 147-81-9); (M+NA)+ 77963 28836 35654 6372 59987 8265 17886 77557 26660 26746 118414 65721 ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O] 163634 416230 217258 424386 742775 682755 846814 407308 564250 225661 577595 495834 419446 ASPARAGINE (CAS# 70-47-3); (M+H)+ 1510 7290 15091 ASPARAGINE (CAS# 70-47-3); (M+NA)+ 71637 65681 38006 51698 28269 49952 AZELAIC ACID (CAS# 123-99-9); (M+H)+[-H2O] 196940 333848 338880 373709 161488 556547 405490 467478 539287 457466 459457 290136 386511 534659 483176 AZELAIC ACID (CAS# 123-99-9); (M+NA)+ 7276215 11200000 11100000 11900000 5929488 16000000 12900000 14200000 15500000 14100000 14100000 9964529 12400000 16100000 13600000 BENZOATE (CAS# 65-85-0); (M+H)+ 3107 4107 4252 BETA-ALANINE (CAS# 107-95-9); (M+H)+ 18741 8176 7549 34022 14562 36075 35043 8472 9111 7785 14991 22267 7987 8774 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M+H)+ 1084 BETA-MALTOSE (CAS# 69-79-4); (M+NA)+ 13126 6340 9199 8702 8998 6553 12702 11803 6231 10990 8568 4349 9668 BETAINE (CAS# 107-43-7); (M+H)+ 938917 657356 3902407 938078 2626482 806871 730410 826270 740717 736392 798856 874152 800051 704204 871921 BETAINE (CAS# 107-43-7); (M+NA)+ 635150 364034 347737 494690 858439 478858 440657 354321 463639 346027 454242 727755 327077 498345 623692 BILIRUBIN (CAS# 635-65-4); (M+H)+[-H2O] 4952 55742 3326 112902 BILIVERDIN (CAS# 114-25-0); (M+H)+ 1484 BIOTIN (CAS# 58-85-5); (M+NA)+ 7354 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+ 530777 166125 183436 69537 1118830 57534 68221 173975 296518 877252 218982 284395 913016 14164 BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M+H)+ 1024 BIURET (CAS# 108-19-0); (M+NA)+ 14188 10264 BOC-ALA-OH (CAS# 15761-38-3); (M+NA)+ 1392 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+H)+ 2639 4482 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+NA)+ 1175 CAFFEINE (CAS# 58-08-2); (M+H)+ 1312 4719 8722 CAFFEINE (CAS# 58-08-2); (M+NA)+ 15244 8459 12995 14869 7973 10577 9892 21813 21512 CARNOSINE (CAS# 305-84-0); (M+H)+ 2082 3472 CELLOBIOSE (CAS# 528-50-7); (M+NA)+ 13126 6340 8194 8702 8998 5520 12702 10172 5123 10990 6144 4349 10510 CHOLATE (CAS# 81-25-4); (2M+H)+ 14721 CHOLATE (CAS# 81-25-4); (2M+H)+[-H2O] 3932 CHOLATE (CAS# 81-25-4); (2M+NA)+ 158405 7508 5865 11264 CHOLATE (CAS# 81-25-4); (M+NA)+ 32511 12839 226627 74521 2211681 120374 376866 103408 370754 507784 251971 65546 31025 84825 CHOLESTEROL (CAS# 57-88-5); (M+H)+[-H2O] 72449 133778 149805 144912 69357 220615 151537 273117 238030 152696 168166 139397 94154 115064 132236 CHOLINE (CAS# 62-49-7); M+ 24328 26686 72393 67908 77848 57587 48393 78801 48275 52793 51174 39934 75852 34448 42164 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+H)+ 5575 8481 9499 9761 9349 CHOLINE PHOSPHATE (CAS# 107-73-3); (M+NA)+ 2986 1858 3449 CINNAMIC ACID (CAS# 140-10-3); (M+H)+[-H2O] 7484 26108 3688 14332 CIS-ZEATIN (CAS# 1637-39-4); (M+H)+ 4374901 8262056 7876360 7739488 4461384 8703114 8235955 8494788 9806647 8256120 7988330 6391863 7025971 7922468 8137483 CITRAMALATE (CAS# 2306-22-1); (2M+NA)+ 5105 2478 CITRATE (CAS# 77-92-9); (M+NA)+ 295604 290362 327922 298120 152114 303460 182495 314487 363117 327010 345858 243127 229102 298181 290531 CITRULLINE (CAS# 372-75-8); (M+NA)+ 22337 8913 11158 16288 19104 12301 14563 9775 CMP (CAS# 63-37-6); (M+H)+ 5182 1105 CORTICOSTERONE (CAS# 50-22-6); (M+H)+ 15538 14774 10176 13390 9800 10442 CORTICOSTERONE (CAS# 50-22-6); (M+NA)+ 259286 508318 421657 216014 286916 326721 245350 341146 421136 349197 332004 CORTISOL 21-ACETATE (CAS# 50-03-3); (M+H)+ 44992 CORTISOL 21-ACETATE (CAS# 50-03-3); (M+NA)+ 12351 31567 21172 32257 36658 54592 37844 23855 27136 44056 CORTISONE (CAS# 53-06-5); (M+NA)+ 19127 CREATINE (CAS# 57-00-1); (M+H)+ 716806 268539 768980 766301 784442 940961 716769 853919 277572 263554 325534 809177 597174 224254 258955 CREATININE (CAS# 60-27-5); (M+H)+ 14690 4772 6486 CREATININE (CAS# 60-27-5); (M+NA)+ 78358 60431 72350 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (2M+H)+ 1010 CREATININE-(GUANIDINO-13C) [ISTD] (CAS# ); (M+H)+ 9241 CYCLOPENTANONE (CAS# 120-92-3); (2M+K)+ 25976 CYSTATHIONINE (CAS# 56-88-2); (M+H)+[-H2O] 1369 CYSTINE (CAS# 56-89-3); (M+H)+ 1078 CYSTINE (CAS# 56-89-3); (M+NA)+ 25712 CYTIDINE (CAS# 65-46-3); (2M+H)+ 5796 2138 1518 1993 1544 2484 4687 3014 1977 2530 1321 5291 CYTIDINE (CAS# 65-46-3); (M+H)+ 27757 22642 35272 26816 13161 CYTOSINE (CAS# 71-30-7); (M+H)+ 15181 5353 4150 7074 6867 3508 4385 D-(-)-ARABINOSE (CAS# 10323-20-3); (M+NA)+ 42756 77963 28836 35654 6372 59987 8569 19670 77557 28648 29203 118414 65721 D-GALACTOSAMINE (CAS# 7535-00-4); (2M+NA)+ 3443 3345 2345 2436 D-GLUCOSE 6-PHOSPHATE (CAS# 56-73-5); (M+NA)+ 1100 D-LYXOSE (CAS# 1114-34-7); (M+NA)+ 6372 9172 19670 29203 D-ORNITHINE (CAS# 348-66-3); (M+H)+ 17547 7351 23414 10861 20936 14171 13251 13060 12882 14006 13317 10571 13378 D-PSICOSE (CAS# 551-68-8); (2M+NA)+[-H2O] 13126 6340 9199 4596 12702 2816 10990 3492 4349 5411 DEBRISOQUIN (CAS# 581-88-4); (M+H)+ 71335 67210 38853 113346 145220 490471 DECANOATE (CAS# 334-48-5); (2M+NA)+ 19982 24912 7410 15195 15308 18476 28563 DEHYDROASCORBATE (CAS# 490-83-5); (M+H)+[-H2O] 55823 26079 31948 31028 30651 51794 DEOXYCHOLIC ACID (CAS# 83-44-3); (2M+NA)+ 3231 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+H)+ 29535 25888 20527 19853 19702 18322 DEOXYCHOLIC ACID (CAS# 83-44-3); (M+NA)+ 140891 166704 23339 DEOXYCYTIDINE (CAS# 951-77-9); (2M+H)+ 33973 11906 6552 11667 8103 8439 1994 8698 5748 7200 10623 9948 7280 14504 DEOXYCYTIDINE (CAS# 951-77-9); (M+H)+ 20473 14039 10800 12432 8224 9063 18156 13785 12872 DEOXYCYTIDINE (CAS# 951-77-9); (M+NA)+ 8084 12066 18582 15167 13497 10668 15370 14704 6373 2655 10105 DEOXYURIDINE (CAS# 951-78-0); (M+NA)+ 207006 221529 214744 343539 260183 199460 166138 171507 276341 247695 170822 206192 131164 56351 203766 DGMP (CAS# 902-04-5); (M+H)+ 120035 224115 206276 148618 44300 143166 116277 194774 92799 188182 142627 188987 340187 19621 261101 DI-TERT-BUTYL DICARBONATE (CAS# 24424-99-5); (M+NA)+ 1347 31290 24485 116090 5956 47118 81627 16008 22962 21494 50494 DIETHANOLAMINE (CAS# 111-42-2); (M+NA)+ 9948 DUMP (CAS# 964-26-1); (M+H)+ 22273 18075 17773 23360 413292 13282 16657 16105 17677 16465 DUMP (CAS# 964-26-1); (M+NA)+ 5193 ELAIDIC ACID (CAS# 112-79-8); (M+NA)+ 23307 54473 54431 23456 6433 15289 6966 7291 25431 21426 48369 EPINEPHRINE (CAS# 51-43-4); (M+H)+ 43061 34441 EPINEPHRINE (CAS# 51-43-4); (M+H)+[-H2O] 4953 9887 ERUCIC ACID (CAS# 112-86-7); (M+NA)+ 15126 ERYTHRITOL (CAS# 149-32-6); (M+NA)+ 18522 13335 23672 22709 36826 45958 14941 24420 22634 18458 44205 FERULATE (CAS# 1135-24-6); (M+H)+ 1612 4703 FRUCTOSE (CAS# 57-48-7); (M+NA)+ 3546471 5274738 4082317 4850666 2711393 4533625 4913316 4537757 6692044 1858917 5371977 4996266 3311031 5630081 6104353 GALACTURONIC ACID (CAS# 91510-62-2); (M+NA)+[-H2O] 2845 1469 GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+H)+ 1622 4077 1206 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+ 121471 61176 199743 247381 152714 33368 49093 69511 35295 81463 62584 61743 81013 105753 67095 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M+NA)+ 1158 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+ 163973 159223 144222 GLUCOSE (CAS# 50-99-7); (2M+NA)+ 63492 9614 64585 66886 70414 36067 69212 76261 GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O] 13126 6340 9199 8998 12702 6231 10990 8568 4349 10510 GLUCOSE (CAS# 50-99-7); (M+NA)+ 3534991 5031183 3911072 4518936 2660731 4331829 4913316 4402554 6692044 3418373 5192826 4996266 3130264 5630081 6074791 GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O] 31046 62030 35322 52125 85587 32383 22124 23887 61717 58729 30030 GLUTAMINE (CAS# 56-85-9); (M+NA)+ 66223 35766 30066 49091 34122 43078 47170 20864 38726 46104 41253 29231 36433 GLUTARATE (CAS# 110-94-1); (M+NA)+ 51305 34373 23741 48345 36497 18124 GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 129043 107720 156056 129281 49322 90865 54309 204360 159706 192562 106760 97431 360354 81436 170272 GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2 632578 492971 534383 506099 238575 346969 397684 717403 584554 702943 418954 483263 1414908 354683 587122 GLYCERALDEHYDE (CAS# 367-47-5); (2M+H)+[-H2O] 10232 GLYCERALDEHYDE (CAS# 367-47-5); (2M+NA)+[-H2O] 18014 35965 1347 10871 7778 5104 GLYCINE (CAS# 56-40-6); (M+H)+ 2393 4543 6426 24965 20988 5407 24797 21623 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+ 18272 1939 GLYCOCHOLATE (CAS# 475-31-0); (M+NA)+ 34265 358126 GUAIFENESIN (CAS# 93-14-1); (M+NA)+ 7813 GUANINE (CAS# 73-40-5); (M+H)+ 143456 63640 91859 93541 97001 91622 75010 112816 60633 88412 77242 74749 97069 52455 99580 GUANOSINE (CAS# 118-00-3); (M+H)+ 9859 6763 37343 35645 21434 46859 32941 15949 119140 GUANOSINE (CAS# 118-00-3); (M+NA)+ 1313 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M+H)+ 62896 64344 79586 73558 26684 66050 43044 78620 69814 80663 66720 51780 97082 19501 63215 HIPPURATE (CAS# 495-69-2); (M+H)+ 2348846 3538066 3099484 3534722 1234083 4356987 4546350 4602746 5033794 3537475 4424033 3123131 3454064 3939390 3950071 HIPPURATE (CAS# 495-69-2); (M+NA)+ 10800000 15700000 13500000 14900000 6109574 18100000 18700000 19100000 20000000 15700000 18100000 13900000 15000000 16800000 16500000 HISTAMINE (CAS# 51-45-6); (M+H)+ 2123 1583 1683 3109 2793 1838 2356 2138 2545 1222 1487 1216 3317 HOMOGENTISATE (CAS# 451-13-8); (M+H)+ 46266 79768 52089 64266 33325 94047 76054 106891 110197 88220 74766 60078 72658 136919 57746 HOMOSERINE (CAS# 672-15-1); (M+H)+ 1165 1338 2123 2047 HOMOSERINE (CAS# 672-15-1); (M+NA)+ 1497 1395 1534 HOMOVANILLATE (CAS# 306-08-1); (M+NA)+ 8021 9686 9329 19632 12217 20040 15356 16071 21589 16521 HYPOXANTHINE (CAS# 68-94-0); (M+H)+ 723699 193937 609170 230745 640932 642667 1266215 1332312 566552 828327 379463 1014703 858693 750648 HYPOXANTHINE (CAS# 68-94-0); (M+NA)+ 161647 422797 221501 39564 426710 746415 642158 877265 409324 569552 225661 578122 497173 419788 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+H)+[-H2O] 10513 58762 76311 156995 23211 36050 37441 65936 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+NA)+ 16008 INDOLE (CAS# 120-72-9); (2M+NA)+ 5575 INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+ 1322056 278457 45044 6366 2885031 410271 2698088 86098 377892 1974370 4866081 1204595 3933153 1771790 INDOLE-3-ACETATE (CAS# 87-51-4); (M+H)+ 5262 7753 5315 6653 3453 INDOLE-3-ACETATE (CAS# 87-51-4); (M+NA)+ 5504 18224 21606 22776 INDOLE-3-ETHANOL (CAS# 526-55-6); (M+H)+ 2923 INDOLE-3-PYRUVIC ACID (CAS# 392-12-1); (M+NA)+ 5111 4494 4866 INOSINE (CAS# 58-63-9); (M+H)+ 801795 INOSINE (CAS# 58-63-9); (M+NA)+ 232468 132380 320744 168624 50139 441318 1071627 423804 564821 177705 279869 1105706 ISOLEUCINE (CAS# 73-32-5); (M+H)+ 6184113 20000000 28600000 19000000 4424940 24500000 23400000 26200000 26500000 19700000 24100000 17000000 21000000 22400000 25400000 ISOLEUCINE (CAS# 73-32-5); (M+NA)+ 248940 140741 290865 427079 93046 618355 587398 433130 716769 185733 620288 212137 167542 183013 ITACONATE (CAS# 97-65-4); (M+H)+[-H2O] 2933 5081 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+H)+ 96526 244830 236287 235181 107137 427275 313671 163455 292579 243362 267654 210232 254762 232994 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+ 659839 1550887 1662753 1555940 690995 1858347 1718716 1659486 2125642 1913793 1835923 1189474 1384342 1678625 1197360 KYNURENINE (CAS# 343-65-7); (M+H)+ 153662 136825 250471 144375 103095 170275 161644 234913 220792 133313 177258 107083 117864 132345 152929 KYNURENINE (CAS# 343-65-7); (M+NA)+ 9734 3771 5769 8178 2918 3024 7367 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+ 1165 1264 1338 2123 2047 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O] 6215 5836 2980 3476 1745 L-ARGININE (CAS# 74-79-3); (M+NA)+ 40649 36745 39880 38985 46075 45179 33072 32228 40319 42494 L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M+H)+ 15825 17110 8030 12309 L-CARNITINE (CAS# 541-15-1); (M+H)+ 1575495 1434404 2084322 1814173 1686435 2792903 2019721 2102500 1379632 1056691 1140103 1682115 993569 1218595 2696783 L-HISTIDINE (CAS# 71-00-1); (M+H)+ 59973 41785 28006 20480 2469 5581 3792 31349 5459 5268 3540 6678 L-HISTIDINE (CAS# 71-00-1); (M+NA)+ 9851 4704 3323 3731 5992 3579 3366 4217 4462 4462 L-ORNITHINE (CAS# 70-26-8); (M+H)+ 17547 8689 23414 10861 20936 14171 13251 13060 12882 14006 13317 10571 13378 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+ 523146 1026220 986423 957601 576070 1165857 1082578 1032268 1287309 1070062 1085865 812116 806458 1011095 1047906 LACTOSE (CAS# 63-42-3); (M+NA)+ 13126 6340 9199 8702 7362 6553 12702 7576 6231 8353 4395 4349 8683 LANTHIONINE (CAS# 3183-08-2); (M+H)+ 3234 LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+ 5786 26701 17693 14886 6748 18462 28845 23840 47137 49404 31414 20033 10054 28874 22833 LAUROYLCARNITINE (CAS# 25518-54-1); (M+NA)+ 32572 20875 19350 LEUCINE (CAS# 328-39-2); (M+H)+ 13100000 20000000 28700000 19000000 10800000 24500000 23400000 26200000 26500000 19700000 24100000 17000000 21000000 22400000 25400000 LEUCINE (CAS# 328-39-2); (M+NA)+ 248940 140741 290865 427079 218218 618355 587398 632301 716769 340364 620288 212137 361610 379309 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+ 3782 8081 26624 5125 45438 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O] 4184 27060 1052 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+NA)+ 32167 33037 32071 52205 11456 28896 71205 18690 22862 59015 65175 18487 10251 10517 29407 LIPOAMIDE (CAS# 940-69-2); (M+NA)+ 1792 LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+ 9878 7778 8670 7952 21112 2222 5305 8249 7245 7886 8648 29680 LOPERAMIDE (CAS# 34552-83-5); (M+H)+ 1688 3324 4213 10257 2053 8683 4563 7445 6515 5548 1193 4852 10129 5257 LYSINE (CAS# 56-87-1); (M+H)+ 104372 75326 105220 72066 93914 61598 59911 69657 57958 87817 60876 66829 60153 LYSINE (CAS# 56-87-1); (M+NA)+ 15890 12666 14881 2530 11493 14710 10784 5285 11507 3291 13943 9288 9353 4997 14234 MALATE (CAS# 636-61-3); (M+NA)+ 55823 35509 39893 41542 28030 30012 30651 46134 MALEIC ACID (CAS# 110-16-7); (M+H)+ 23018 MALTOSE (CAS# 69-79-4); (M+NA)+ 13126 6340 9199 8702 8998 6553 12702 10877 6231 10990 8568 4349 10510 MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M+NA)+ 1100 MELIBIOSE (CAS# 585-99-9); (M+NA)+ 13126 6340 9199 8702 8998 6553 12702 9979 6231 8372 5891 4349 9426 METHIONINE (CAS# 63-68-3); (M+H)+ 2946956 1694630 2555948 2255303 2053951 2559043 1810717 2888466 1871296 2011760 2183100 1695963 2467573 1555896 2429749 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+ 1152982 303482 313380 281273 1514470 345531 301583 278071 1657732 1456154 293213 255293 281755 285431 275655 METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+NA)+ 50517 50418 69265 41460 43645 88412 99137 113451 47356 62540 88526 35732 61372 85907 METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+ 72921 120958 140218 106693 103514 95060 88796 99620 140836 76324 39936 68672 84754 53442 298296 METHYLMALONATE (CAS# 516-05-2); (M+NA)+ 25779 21014 27996 42957 38973 36824 46103 28672 34563 25792 17271 32719 43569 MEVALONIC ACID (CAS# 674-26-0); (M+NA)+ 15486 11851 93463 136876 79456 68889 92407 44939 54961 MEVALONIC ACID (CAS# 674-26-0); (M+NA)+[-H2O] 161645 47869 74926 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+NA)+ 91307 121384 112638 43259 188524 164259 147561 197768 137711 151754 96477 121472 196290 187138 MYO-INOSITOL (CAS# 87-89-8); (M+NA)+ 3534991 4472350 4082317 4518936 3276598 3595315 4913316 4384754 6692044 1858917 5036248 4709758 3141065 5630081 5898449 N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+ 1042 7975 2374 4057 2827 3714 5447 3154 N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+NA)+ 2490 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+ 12212 18249 23321 22233 8901 22076 18259 24643 34353 21229 22402 13684 13861 22621 20030 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+NA)+ 5321 17189 14301 19582 18071 1557 13276 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)+ 49875 27557 37302 31928 13904 30848 25341 50295 34269 17148 34405 23586 37096 23710 26166 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+ 13854 10710 12853 10921 3110 16848 11395 16855 13234 10443 10855 7020 8378 6426 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+[-H2O] 4905 3997 5226 5048 1720 4501 3871 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+ 74846 74348 22322 78157 67390 64644 65571 39934 45410 74533 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O] 31046 62030 35322 52125 85587 34044 22124 23887 61717 58729 30030 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+[-H2O] 14902 2999 10989 4664 15564 15590 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+ 85292 52453 84023 47016 86028 54453 82799 71954 53387 65608 71085 67713 87612 83677 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+[-H2O] 3662 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+NA)+ 14252 14469 18112 14296 10231 14313 24183 15625 21263 8032 17093 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+ 41883 31749 83553 31608 9881 48198 63790 45002 48203 30085 56074 21917 25587 42012 43673 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+ 269326 227367 571016 235343 61203 329113 457655 324347 325877 215192 46017 152108 181844 290678 286431 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+ 32174 23749 52798 33458 55614 47029 25997 46908 34524 41265 40643 26427 49633 28564 30945 N-ACETYLGLYCINE (CAS# 543-24-8); (M+H)+ 5973 N-ACETYLGLYCINE (CAS# 543-24-8); (M+NA)+ 27692 N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+ 31868 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+ 43623 4097 12657 23585 18191 17334 21028 25728 16460 29310 16076 16612 14584 25905 8491 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O] 14337 13522 18864 5458 26052 18176 35356 14464 12586 10099 9272 16758 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+ 23135 19400 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+[-H2O] 10079 5582 N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+ 206750 38102 37581 111996 116010 152890 62038 145882 25929 31896 52676 90425 138716 20708 41527 N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+NA)+ 2433 1169 2722 NICOTINAMIDE (CAS# 98-92-0); (M+H)+ 476136 606285 653563 319242 588430 590387 866270 745088 647666 594349 964902 928519 NICOTINATE (CAS# 59-67-6); (M+H)+ 14275 7650 6406 8437 3694 7687 NICOTINIC ACID ADENINE DINUCLEOTIDE PHOSPHATE (CAS# 5502-96-5); (M+NA)+ 1376 NONANOATE (CAS# 112-05-0); (M+NA)+ 4633 14906 NORADRENALINE (CAS# 51-41-2); (M+H)+ 1294 NORADRENALINE (CAS# 51-41-2); (M+H)+[-H2O] 3002 NORLEUCINE (CAS# 327-57-1); (M+H)+ 13100000 20000000 28800000 19000000 10800000 24500000 23400000 26200000 26500000 19700000 24100000 17000000 21000000 22400000 25400000 NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O] 11500000 13200000 18300000 13600000 15200000 17700000 17200000 19400000 17800000 14500000 16800000 11200000 16100000 14400000 16100000 NORVALINE (CAS# 6600-40-4); (M+H)+ 4066898 2312381 3813284 1914638 3161590 2101873 2606800 2563493 2895934 2167647 2791210 1456826 2067220 2588297 3173523 NORVALINE (CAS# 6600-40-4); M+[-CO2H] 1101970 2047659 1182765 1734416 1173688 1309424 1642932 1384862 1043001 1333601 812912 1359116 1224180 1398119 O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+ 1253714 1911336 4693726 1084979 1237639 2103836 2810506 3649318 4432756 3691965 2476305 1516151 1331797 2259144 2960240 O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+ 4996 OLEIC ACID (CAS# 112-80-1); (M+NA)+ 291020 159349 175795 190268 269996 99245 158240 134862 161230 161728 248279 164864 145212 203143 492328 OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+ 60094 47235 31702 73842 72471 42115 48476 60116 68829 62896 41938 46063 77325 19770 70258 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2 632578 492971 534383 506099 238575 346969 397684 717403 584554 702943 418954 483263 1414925 354683 587122 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 129043 107720 156056 129281 49322 90865 54309 204360 159706 192562 106760 97431 360354 81436 170272 PALATINOSE (CAS# 343336-76-5); (M+NA)+ 13126 6340 9199 8702 8998 5724 12702 11803 6231 10990 5955 4349 9006 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+ 37281 109205 153325 108993 46030 126885 101351 216877 252279 189168 138433 117956 82485 110107 116152 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+NA)+ 42886 120065 167789 111276 49025 130972 111027 227874 269414 220188 159648 132537 81341 125919 128314 PANTOLACTONE (CAS# 599-04-2); (M+H)+[-H2O] 5454 9559 8998 8578 4260 13320 9216 14691 15601 11664 12583 8903 10308 14395 16450 PANTOTHENATE (CAS# 79-83-4); (M+H)+ 231572 316558 365414 337998 194962 460699 408412 479396 419869 379002 352139 234992 274203 345309 346633 PANTOTHENATE (CAS# 79-83-4); (M+NA)+ 290711 421552 520054 449445 235560 651555 505809 644781 597724 538192 469132 309515 368470 407397 388980 PARAXANTHINE (CAS# 611-59-6); (M+NA)+ 248886 232487 208062 188460 225664 210361 250756 234395 267697 218219 155734 246980 226656 PHENYL ACETATE (CAS# 122-79-2); (M+H)+ 26133 9666 2245 26626 21777 PHENYLACETIC ACID (CAS# 103-82-2); (M+H)+ 26133 9666 3542 26626 21777 PHENYLALANINE (CAS# 63-91-2); (M+H)+ 11500000 13200000 18300000 13600000 15200000 17700000 17200000 19400000 17800000 14500000 16800000 11200000 16100000 14400000 16100000 PHENYLALANINE (CAS# 63-91-2); (M+NA)+ 316578 584087 393058 488109 551468 523904 605211 553348 452605 531532 455673 435250 556817 PHYLLOQUINONE (CAS# 84-80-0); (M+H)+ 1420 PICOLINIC ACID (CAS# 98-98-6); (M+H)+ 14275 7650 6406 10671 3694 7687 PINITOL (CAS# 10284-63-6); (M+NA)+ 1152982 303482 312969 281273 1515384 344436 301583 277833 1657732 1456154 293213 256861 281755 284351 275655 PIPECOLATE (CAS# 535-75-1); (M+H)+ 38585 22807 34325 398429 23314 30816 20345 24280 22401 362010 28412 21715 22555 26777 PIPECOLATE (CAS# 535-75-1); (M+NA)+ 6047 9523 10795 7329 2239 24565 6961 24499 8042 8074 2935 7802 8750 6261 6681 PROGESTERONE (CAS# 57-83-0); (M+H)+ 3025 PROGESTERONE (CAS# 57-83-0); (M+NA)+ 22714 13635 2314 PROLINE (CAS# 147-85-3); (M+H)+ 559148 63385 499581 313220 582116 297596 122123 10042 95270 69318 108582 7822 361353 61640 11438 PROLINE (CAS# 147-85-3); (M+NA)+ 90591 76270 48487 31587 41831 81287 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+ 60568 31942 PYRIDOXAL (CAS# 66-72-8); (M+H)+ 26731 18948 PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O] 3714 2305 4261 QUINOLIN-2-OL (CAS# 59-31-4); (M+H)+ 12345 21477 16956 14621 7029 28248 23780 19662 14118 16977 20708 9477 15998 17554 13408 QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+ 43751 58217 50827 34632 26066 72404 57449 49062 40199 53833 51900 36210 45819 56936 26401 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+ 9216 RAFFINOSE (CAS# 512-69-6); (M+NA)+ 4371 1727 2332 2176 3592 3681 3539 2989 1679 2327 1806 3150 RETINOATE (CAS# 302-79-4); (M+H)+ 1314 RIBOFLAVIN (CAS# 83-88-5); (M+H)+ 6466 3938 6440 2783 3760 RIBOSE (CAS# 50-69-1); (M+K)+ 1363 RIBOSE (CAS# 50-69-1); (M+NA)+ 40483 77963 28836 35654 6372 59987 8304 19670 77557 26683 26750 118414 65721 RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M+NA)+ 2987 4155 7928 6289 8966 1719 3409 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+ 17703 26534 36795 31736 7096 24932 52731 39401 40583 23305 16524 46088 22148 41266 S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+ 9578 14134 13874 6788 12512 8710 15660 SALICYLURIC ACID (CAS# 487-54-7); (M+NA)+ 2757 3632 4827 2380 SARCOSINE (CAS# 107-97-1); (M+H)+ 18741 5708 7549 34022 14562 36075 35043 8472 9111 7785 14991 22267 7987 8774 SEBACIC ACID (CAS# 111-20-6); (M+H)+[-H2O] 6798 14166 17990 14918 5840 25876 18524 18984 31069 21090 18343 9984 17172 22511 20684 SEBACIC ACID (CAS# 111-20-6); (M+NA)+ 362266 630004 586167 136769 79787 267057 249825 332088 307196 334676 295896 181448 291151 229684 801516 SERINE (CAS# 56-45-1); (M+H)+ 9662 5620 8076 7099 5229 6403 10015 6650 5982 7509 8624 3220 8465 SEROTONIN (CAS# 50-67-9); (M+H)+ 400024 907065 819455 584847 1571799 360194 1198553 588006 SEROTONIN (CAS# 50-67-9); (M+NA)+ 7335 24319 14869 15168 31867 6172 23579 22733 SHIKIMATE (CAS# 138-59-0); (M+H)+[-H2O] 4455 1281 2405 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+ 184562 80858 26099 76144 102080 38765 44429 49686 34389 39221 46600 113348 70135 58912 66823 SPERMIDINE (CAS# 124-20-9); (M+H)+ 79452 49815 155114 92278 42987 28831 20558 58986 42098 104289 51298 50540 155270 27928 23372 SPHINGANINE (CAS# 764-22-7); (M+H)+ 4380 3703 11562 1057 6419 2180 SPHINGANINE (CAS# 764-22-7); (M+NA)+ 29879 10836 SQUALENE (CAS# 111-02-4); (M+K)+ 2363 STACHYOSE (CAS# 54261-98-2); (M+NA)+ 3524 2102 2322 2683 3763 3649 2916 3731 1929 2342 1869 2370 1151 2888 SUBERIC ACID (CAS# 505-48-6); (M+H)+[-H2O] 15909 36587 20462 54543 24301 36111 29729 20213 21945 14424 21597 29928 24533 SUBERIC ACID (CAS# 505-48-6); (M+NA)+ 331786 539149 494793 627846 228251 1056065 765163 761055 933504 721821 765455 465964 641218 932377 683352 SUCROSE (CAS# 57-50-1); (M+NA)+ 13126 6340 9199 8702 8998 6553 12702 11803 6231 10990 8568 4349 10510 TAURINE (CAS# 107-35-7); (M+H)+ 17792 TAURINE (CAS# 107-35-7); (M+NA)+ 28256 20633 35757 30284 24920 37890 24037 40970 29449 23626 24936 9242 TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+H)+[-H2O] 12723 TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+NA)+ 5247 4546 TAUROCHOLATE (CAS# 81-24-3); (M+H)+[-H2O] 48578 TAUROCHOLATE (CAS# 81-24-3); (M+NA)+ 464792 51131 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+ 7241 39760 24698 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+ 12775 34302 10906 THEOBROMINE (CAS# 83-67-0); (M+NA)+ 54434 173112 133662 81202 149548 144900 61564 117411 26789 224356 THEOPHYLLINE (CAS# 58-55-9); (M+NA)+ 260700 215515 106529 198866 182017 205311 205029 202701 232070 216625 263077 216741 153121 233607 214284 THIAMIN (CAS# 59-43-8); M+ 2087 1871 1476 2088 1247 4072 1467 THREONINE (CAS# 72-19-5); (M+H)+[-H2O] 13387 10947 6215 10409 5836 2980 3476 1745 THROMBOXANE B2 (CAS# 54397-85-2); (M+NA)+ 108525 138883 124690 84152 99065 98395 THYMIDINE (CAS# 50-89-5); (M+NA)+ 263947 277993 307326 474535 265275 338697 254732 278167 427385 487729 412016 311308 205946 273047 378346 THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (M+H)+ 4342 1655 THYROXINE (CAS# 51-48-9); (M+H)+ 4590 2493 4917 4940 2229 1505 6422 3794 TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+ 1269 1244 TRANS-ACONITATE (CAS# 4023-65-8); (M+NA)+ 5460 5600 3415 7226 2472 2985 4346 TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O] 166473 416230 217258 424386 742775 697161 923078 407308 590515 225661 577595 495834 419446 TRICARBALLYLIC ACID (CAS# 99-14-9); (M+NA)+ 1469 TRIMETHYLAMINE (CAS# 75-50-3); (M+H)+ 3799 1560 TRYPTOPHAN (CAS# 73-22-3); (M+H)+ 4259240 5809095 7615050 5429294 5188724 6299111 6414920 7963327 8773010 6133354 6721535 4544724 5007572 6602989 8333119 TRYPTOPHAN (CAS# 73-22-3); (M+NA)+ 339644 448069 545680 394561 383071 461699 481156 608720 635441 470569 495028 356301 379424 492922 764094 TRYPTOPHANAMIDE (CAS# 20696-57-5); (M+H)+ 12225 28206 7368 1727 9271 33929 TYROSINE (CAS# 60-18-4); (M+H)+ 7468918 4127188 7196538 6014662 7362017 6395372 4791178 7836391 5843688 5594865 5962970 4074781 5039532 4541451 6791940 TYROSINE (CAS# 60-18-4); (M+NA)+ 185619 222283 353507 372497 368445 354068 209892 460867 UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+H)+ 1046 1255 1766 1424 2087 2023 1258 UNK_100.0014@0.5360399 64809 36089 37981 32182 32246 49734 32757 35721 41594 41720 41421 36021 29239 54584 51131 UNK_1003.5111@24.22105 3880 UNK_1003.5193@23.899248 26057 9110 8267 3849 12601 6933 14933 11007 10787 6942 18500 7786 9375 20624 UNK_1004.6247@22.058638 168277 335194 474582 377656 173488 516024 373821 569340 447663 369725 285931 281523 339754 UNK_1004.6333@22.434988 18922 UNK_1005.5334@24.031404 32001 17669 8560 4790 16591 22325 18052 7747 12779 UNK_1005.5347@23.951408 6613 9136 UNK_1006.6348@22.335741 248006 324603 325732 298514 217926 180979 322729 324231 100019 356072 331479 317699 153375 35308 UNK_1006.6423@22.61804 69832 UNK_1008.6112@21.877092 63589 UNK_1008.6168@21.719078 81460 86648 97798 99617 37197 124649 102054 131312 118702 162986 194482 72884 159790 89940 UNK_1012.6061@22.613567 10364 2150 UNK_1012.6153@22.310173 75396 90778 89471 88965 93475 91071 77755 97966 127006 89242 108995 UNK_1013.4617@23.526157 3081 27596 1925 2971 17884 23292 27110 3513 UNK_1018.6796@23.398628 53163 8980 11756 17891 70004 4201 79054 40621 40763 61223 UNK_102.0473@2.5358787 81114 92766 127216 93847 110246 131324 125673 137782 124172 106747 115793 79434 125338 108394 104491 UNK_1021.0257@22.487894 3602 8817 4601 3012 3601 4074 UNK_1022.636@21.941849 81864 124308 135716 161308 54640 159123 197109 183799 179898 237620 114624 150925 205664 147779 UNK_1023.47@24.504118 5585 11175 7765 7986 13241 7289 10226 8457 8003 10180 9255 11178 7735 10230 10503 UNK_1025.1041@4.8447886 19336 24070 24919 26107 17151 24347 25941 27551 31009 22573 30025 23067 24304 25683 14093 UNK_1028.6156@22.334784 267613 493005 516565 467923 237088 595187 532997 587529 133814 545990 542231 504127 457370 414468 29826 UNK_1028.6165@22.334784 249819 479462 477922 424430 213630 545901 499835 546850 118239 504607 503692 466607 433668 155043 72586 UNK_103.046@1.0122378 238859 206301 186468 201024 152397 236414 148258 162840 175523 139003 128256 196430 UNK_103.1@22.226667 143922 256269 235004 221876 155528 261197 276123 317431 310348 267531 278190 223982 198840 231153 318984 UNK_1030.5446@14.454197 5299 10022 8957 7596 4285 9455 10026 12298 11476 13096 13174 7975 8434 10480 UNK_1034.6539@23.068422 55749 56822 59328 31096 44572 15556 UNK_1036.6439@22.12561 60467 100814 120194 25971 113704 80278 111338 99668 85568 41329 96786 25546 93137 UNK_1037.3951@10.3258 3041 5427 5905 UNK_1038.6256@21.413332 35964 22751 38765 36693 36141 39743 56172 23925 31102 36938 UNK_104.0267@4.840638 520425 808447 683222 777813 277300 957713 1010694 1039157 1112276 816335 982041 693669 760613 909296 914569 UNK_1044.58@21.916935 64124 99318 194247 98741 170181 81419 26589 117029 32748 UNK_1046.3073@12.434558 27594 204531 201470 181260 50206 265958 284548 248901 397235 424507 317555 165853 202377 232871 118375 UNK_1046.6147@22.378157 86376 UNK_1046.6154@22.252806 189181 38932 40993 348486 12940 61550 362410 375685 94320 297430 33137 UNK_1050.6003@22.339062 122769 203665 209285 200567 120484 204780 215204 207961 58305 213176 222598 213426 193246 169016 66470 UNK_1050.6525@22.3168 32424 45377 44084 48475 UNK_1052.6158@22.201733 25516 62217 57107 53905 35627 168978 78508 114179 97452 83450 79119 60685 56973 53159 69623 UNK_1052.6361@21.71642 84208 94975 110105 108184 108633 114576 147720 72166 91633 127292 94333 UNK_1053.392@9.433198 3242 UNK_1054.5553@12.238828 4122 UNK_1054.6248@22.494205 21575 UNK_1054.6259@22.045807 47483 67850 51406 55778 UNK_1054.6292@22.302921 120059 138469 125977 125448 132391 120734 136086 150750 128300 146236 UNK_1056.6176@22.270262 100471 236091 262464 69646 106737 207815 260834 312194 253302 255793 283554 218097 208115 282594 272875 UNK_1059.5626@8.2855215 1834 UNK_1059.5646@7.9668074 3396 2220 UNK_1059.6453@14.519976 8314 32371 32163 28851 9840 33346 30186 25583 32429 16267 18717 UNK_1062.7073@23.391758 64161 10878 22257 72225 2747 7913 81255 52255 50103 48846 UNK_1063.0936@23.393587 7070 7175 10842 28413 26892 40830 UNK_1063.4958@12.845292 28573 UNK_1066.57@22.343601 104326 113429 109130 107367 99149 103547 38445 127198 122131 100609 40422 UNK_1066.6241@19.866653 24171 91071 145546 125464 25857 135674 81062 120698 139345 85263 68497 54968 87906 66707 73861 UNK_1066.6567@21.944828 92233 129755 167175 151539 75857 196800 172925 203336 193961 186392 264665 125795 163186 216835 157123 UNK_1068.299@12.435279 1455 21340 21564 18950 27524 31916 26781 46879 47136 34660 15388 20189 23829 9408 UNK_1074.575@14.695226 6143 9610 9939 5871 13057 9664 12371 14169 7925 12088 11082 UNK_1076.6135@22.041643 437678 29372 21094 527774 15449 48818 44870 51231 41136 45081 45169 605506 19803 36727 32992 UNK_1076.6158@22.16537 129298 663872 617863 180009 472127 718344 717939 765226 805613 692382 766392 198292 517050 760475 732638 UNK_1078.6136@22.164825 80233 67916 31904 84914 68891 UNK_1078.6149@22.375088 33496 59239 31380 61104 51729 56899 42658 41974 45549 UNK_1078.6184@22.660278 24843 UNK_1078.6946@22.812487 4193 UNK_1078.6964@23.064514 39663 28674 35910 32252 41750 3147 31533 15882 12655 18594 31339 34208 10895 15230 UNK_1078.6987@22.570944 4772 65681 UNK_1080.6586@22.491396 190311 212743 281809 37247 83201 UNK_1080.6733@22.128561 93098 121297 138633 153825 65662 149162 131323 150093 151328 152770 201808 108245 151394 176269 137130 UNK_1081.045@22.483326 83064 65136 UNK_1081.0508@22.736113 8856 UNK_1081.0577@22.35382 6695 UNK_1084.6743@22.77126 137154 186185 238873 32982 73252 93307 UNK_1084.678@23.029808 30535 UNK_1084.6805@22.46588 1175935 UNK_109.0018@0.5367199 27293 15599 15441 13336 13607 22302 14110 14539 16447 17734 16891 16620 13333 22946 20934 UNK_1094.0114@13.066741 1271 UNK_1094.5276@12.787091 4822 UNK_1094.6895@22.303839 69588 88124 91733 42361 110812 111671 121755 99073 126690 180396 80687 117184 119872 92592 UNK_1096.6667@21.713675 45932 71590 67051 80482 35232 100132 81034 104803 93055 86141 131484 63695 83154 113467 82084 UNK_1098.5879@22.023827 42428 24306 UNK_1098.5928@22.369781 44079 50181 UNK_1100.6146@22.431095 17231 17141 21648 UNK_1100.6237@22.086376 32693 34884 89555 40725 146920 55258 43319 41462 137168 UNK_1100.6237@22.283363 144093 57004 84691 UNK_1100.6313@22.067749 109428 21426 51778 46881 164129 49090 42401 31817 154804 UNK_1102.5066@12.455999 4507 2861 UNK_1103.592@14.511234 38128 36877 34189 39706 39417 34021 34986 39958 40117 26994 22803 28062 UNK_1106.6709@22.296463 51579 17230 28885 40760 34537 37699 38795 49997 37084 25209 27857 27654 UNK_1106.7299@23.382004 27224 27124 43569 49881 82562 UNK_1107.1536@23.355564 17132 36810 10916 UNK_1108.666@22.773651 7948 31635 UNK_1108.6708@22.455833 23921 31934 46156 67182 25671 40863 UNK_1110.684@21.948946 79357 116516 127257 136255 47073 166047 128370 166947 152100 155927 217970 109468 143146 189282 141048 UNK_1114.5747@22.155233 113439 114839 131069 107660 126647 114649 116561 78766 118971 118020 127601 98237 108961 108440 UNK_1120.5907@22.164331 42694 67440 54343 30211 52135 46701 64963 66880 70804 74478 70416 66552 45555 70716 80643 UNK_1122.7144@22.559946 32687 64994 51994 70155 73843 66938 79352 78663 98957 51258 66348 83074 UNK_1122.7261@23.059586 40423 34604 37816 36932 50972 8105 17433 26704 34631 21081 15090 UNK_1124.4515@8.095793 22140 32358 61553 45908 4452 16864 21426 68413 54252 49114 19308 11446 115050 13392 21197 UNK_1124.6982@22.123173 73734 86566 161254 40264 140770 100403 131155 117506 116340 148579 73339 165832 133372 103211 UNK_1125.4684@23.538866 19924 7448 15345 11241 20478 2159 1520 19911 24711 34838 2487 UNK_1125.5873@14.515177 17123 48675 46580 43248 16680 50098 47365 42522 43731 47216 47634 30084 28799 34900 25055 UNK_113.06@0.68644416 102767 70601 81721 UNK_113.0843@4.5284376 328645 3013359 1746928 868906 821448 1882572 1767776 2528611 4178119 2541983 1931974 1064036 885882 988880 813683 UNK_113.9806@0.53535986 47575 28183 27248 28102 28504 37980 58829 51781 32222 31244 35792 30522 23357 34054 38407 UNK_1134.6104@19.872574 15488 36260 38128 37071 17567 35674 33338 36255 43841 41168 46749 33863 32028 34517 31179 UNK_1138.1943@22.961174 2151 UNK_1138.2013@23.217096 13448 12779 9376 100848 107102 31310 25460 UNK_1138.7013@22.291006 97321 122953 135570 116587 60891 143161 148631 175725 157262 215881 246756 114378 152391 213211 153138 UNK_1140.6946@21.71329 56296 55339 65466 74835 60653 79563 72824 78008 100902 51864 66498 91199 66706 UNK_1144.672@22.318298 52200 59396 43277 27836 42946 18527 43317 16394 20985 24962 31195 45894 46841 27367 25001 UNK_1146.5941@22.16872 48529 29959 39536 25948 50687 28114 47620 55538 54848 48470 24961 57533 63074 UNK_115.0485@1.8796307 11846 26654 24289 11153 34279 27513 20328 23382 27423 UNK_115.0636@0.6956798 739734 203848 570885 414808 675673 483795 6165 567491 141487 75963 185977 9587 445354 136494 424658 UNK_115.0965@0.73075 109269 82561 111293 125070 137443 111348 UNK_115.0998@1.0825413 1053940 1669374 1770015 1289749 943071 2042372 1714049 1962208 1593462 1929676 1337675 1473457 1772544 1857041 UNK_1150.7566@23.374628 71064 16898 24825 42578 80484 37899 91297 60996 52515 27839 UNK_1152.699@22.670574 18263 4795 UNK_1152.7015@22.450861 47117 57631 70067 70098 46559 33121 80819 67532 UNK_1153.428@24.507122 3474 10806 5480 4943 12895 5861 9311 9832 7665 9247 8582 8792 5451 9328 7800 UNK_1153.7487@22.746498 71566 121480 149031 147829 14988 62787 32797 73289 27209 35823 90282 117630 86956 UNK_1154.7065@21.932932 70836 110355 119187 131397 49747 152667 130990 169562 150451 152866 212346 99453 122540 174927 128739 UNK_1164.4973@18.69423 1168 UNK_1164.5931@22.269089 25364 29323 12204 27448 21413 21078 28395 18757 20255 29030 14023 32231 26041 6825 12932 UNK_1166.7361@22.568647 37161 45214 69876 61430 24325 72646 83228 80727 71485 98426 42558 69057 UNK_1166.7498@23.055162 42246 39722 36118 37011 40027 10032 41203 17500 27383 41297 34201 UNK_1168.602@13.087818 44956 106004 100699 102226 52494 110531 99549 102069 127828 117365 112191 85049 95313 97769 112507 UNK_1168.7314@22.113663 87151 117795 138963 152249 58874 152239 131106 166413 146659 156737 213288 107789 152601 180978 137662 UNK_117.0791@0.88911974 3964693 2524736 4268846 1964285 3418355 3210543 2870627 2416238 3246873 2604082 2737615 1525056 2165854 2870450 3475920 UNK_1170.2456@22.94439 21313 8300 7836 26245 9027 6853 2470 UNK_1171.5453@14.522418 15871 15345 4393 16497 14249 19810 UNK_1177.4294@24.44725 8303 7275 2698 10507 9206 13493 11489 16238 18220 12992 2490 17620 10653 UNK_1178.2069@23.21149 1801 UNK_1178.2242@22.88794 4122 2666 15605 6600 29245 16176 UNK_118.0426@1.355125 98593 163539 145666 91049 109533 UNK_1181.4628@25.209648 6210 6437 8133 12920 5642 8954 6134 5201 12525 1884 11356 4080 14430 13691 UNK_1182.7288@22.301535 129544 131388 145398 UNK_1184.2676@22.663519 2814 UNK_1184.2687@22.969421 14060 16910 30732 UNK_1184.284@23.205368 1485 1961 UNK_1184.7205@21.716831 30473 50669 50165 57027 20376 66738 53174 65428 62496 63488 84583 44063 56254 73204 53917 UNK_119.0738@2.5375988 4556160 5367238 7242184 5329750 5987838 7115706 6985671 7969592 6900200 5830271 6438918 4447285 6450605 5782484 6048186 UNK_1193.4564@23.524647 28174 2750 15711 25174 3961 24392 6040 1900 UNK_1193.4633@23.269926 1594 UNK_1193.56@9.242149 20853 29561 47950 41284 11109 30886 50753 44794 50400 36328 36471 20673 33758 35998 31383 UNK_1194.7802@23.37311 65331 13372 26828 34594 87772 37410 59469 39963 1388 UNK_1196.7415@22.427473 53723 42196 48349 32916 56698 7193 39892 50474 56551 UNK_1198.7382@21.930302 50595 91938 92898 104256 35551 127361 105007 129077 121917 126311 167241 85754 100404 142213 107870 UNK_1199.4749@23.545702 43550 6318 14855 29309 29073 33125 34134 24698 UNK_1199.481@23.786232 1633 UNK_1202.2028@4.85321 12398 16948 18941 20020 8444 18971 20126 20531 23194 17658 22104 17593 18652 19075 21890 UNK_1206.2205@22.932726 1454 UNK_1206.2216@23.216364 1438 13943 7169 70393 99723 22471 6313 1613 1277 UNK_121.0521@2.692401 17447 15202 15074 31366 33463 18427 27042 3869 2427 16082 12156 UNK_1210.7654@22.538137 58628 93432 62001 78235 41042 95044 92789 81764 92726 98926 135053 65520 66512 69654 UNK_1210.7664@23.049276 48897 63831 40522 64545 15557 18873 57190 49450 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35558 39661 22396 UNK_946.6221@23.085384 19085 6318 UNK_947.542@23.00357 209386 401239 564800 76709 125931 263558 150391 124938 302233 105201 8415 UNK_947.5507@23.276104 41597 UNK_947.9916@23.133247 19912 71982 4459 2909 20053 UNK_947.9947@23.326672 38519 39013 131838 UNK_948.5956@22.198906 63077 88247 97559 121938 46957 113430 95680 101309 122459 111135 132740 87080 129403 132627 87922 UNK_949.468@24.510761 4164 10583 6620 5346 12358 8734 12056 11273 12703 13670 13853 12630 5539 14859 9521 UNK_949.4941@23.535381 248979 155315 206540 155946 235098 227189 171861 UNK_949.5054@23.351643 12849 UNK_949.5778@25.22157 10327 17320 21933 UNK_950.5799@21.390465 28148 51039 55990 67841 56007 66172 60211 82425 38453 45616 66878 55264 UNK_951.4862@24.422562 43237 32718 45957 14573 53997 UNK_951.4873@23.52521 201908 48233 88090 114127 153308 158102 154641 166329 6536 UNK_951.8047@23.664116 136026 108033 106053 9659 181211 1708 113050 132294 UNK_951.9674@26.021198 98731 95870 163823 33776 112090 UNK_951.9681@26.217018 1064 UNK_952.6731@23.40802 13261 14705 1541 17449 14635 UNK_953.4991@25.315367 31118 32010 39801 33279 33322 36471 37340 22678 38016 35983 24844 35804 34567 37388 UNK_954.5205@24.396385 22738 UNK_954.5246@24.69426 18213 UNK_955.6282@27.509157 14937 6392 55266 57250 58066 79043 8578 96964 16393 UNK_956.0118@23.645353 34172 40537 3796 61951 90313 UNK_956.0182@23.760712 19091 25366 24834 UNK_956.0238@23.409359 14427 UNK_956.624@21.968426 11662 17301 21488 22215 29825 26618 35153 32167 26729 37026 8880 26901 29249 23712 UNK_957.4951@12.655811 19392 76165 48428 56091 15647 56623 38730 63485 79038 66432 113161 23340 38871 129152 72285 UNK_957.5001@24.438488 145306 54455 90237 89366 176983 112683 1786 200276 UNK_957.5321@23.914358 32841 28513 28662 65048 65840 5590 22773 34335 30463 UNK_957.5356@23.578585 5992 UNK_958.027@25.782196 15826 79142 46350 54376 98771 51442 111166 130338 90704 51559 26957 81818 49714 UNK_958.5039@22.544807 156821 111131 26580 38770 15803 20449 UNK_958.5085@22.752378 74175 20174 29781 169258 79465 56521 UNK_958.9588@0.56184 36061 37920 31206 37759 28787 35328 39229 42235 30607 35807 36232 34804 28999 29994 38547 UNK_959.5027@24.697645 19778 7243 6098 50605 UNK_959.5054@24.873514 86598 37100 2539 22560 7250 8902 25493 14250 12268 UNK_959.5411@23.720476 3023 9803 12096 UNK_96.0942@10.797103 43205 78217 73729 81418 36422 129682 89177 107231 121139 111027 102519 64925 85300 129655 107004 UNK_960.0212@23.700935 9932 58296 71120 72682 45838 17613 34745 UNK_961.5027@24.041384 15730 10637 72887 86003 UNK_961.5036@24.356344 24005 30793 25930 33817 4837 23666 11872 16873 30638 20796 22791 35630 27770 23640 UNK_961.5066@24.516308 10178 UNK_961.8115@23.22894 21782 12406 9537 40456 14812 22001 44449 1295 1431 4947 14008 UNK_962.6048@22.40682 18440 16745 20281 22694 10899 32770 20333 24968 UNK_963.5176@24.447994 156164 159805 48538 230115 216626 183282 260770 298953 285443 316452 UNK_963.5179@24.269466 4180 UNK_964.5978@21.714178 45905 84909 94626 106873 135497 114476 146907 134116 122982 167275 103452 148517 120551 UNK_964.6292@19.834862 3625 12401 13251 29698 13090 14206 13319 13520 14142 24253 18826 11680 15361 11174 UNK_965.5222@24.446339 48309 UNK_965.5319@24.927008 3432 UNK_965.531@24.66404 19205 12290 38262 18728 42783 61396 43965 53362 51709 UNK_966.6005@26.708061 117725 13022 60432 60059 74894 38996 77332 100441 64125 69620 36240 105751 91883 UNK_966.6056@26.936367 1632 UNK_966.6207@18.542349 11696 8200 38975 86364 5637 77071 110280 76527 66936 131354 247944 44695 20275 85013 63409 UNK_966.6489@18.93377 11469 22718 15011 14473 14444 19931 8911 21301 11919 UNK_967.4903@23.303616 10393 49649 12858 35916 109480 12750 11252 75621 63635 44990 UNK_967.5509@25.19882 156705 161427 10409 271804 90663 86986 94295 206584 251948 272151 UNK_967.5578@25.472023 2291 UNK_967.55@24.915348 12729 5244 28369 UNK_967.8116@23.186127 50230 45242 24453 113603 92347 79186 12834 23345 UNK_967.8185@23.27488 9439 29765 53763 69383 98513 150097 58228 129325 33603 22961 42290 123813 UNK_967.8261@23.344507 72690 UNK_968.4127@23.213123 6036 3945 UNK_968.5372@22.538868 55745 211564 179924 241755 39675 221972 203034 197781 100799 40070 89933 152278 134421 UNK_968.565@22.309097 122835 108096 98462 96966 114613 111121 UNK_968.5684@22.30806 86775 115495 122182 106035 98462 96265 122905 97244 115966 140307 128285 108970 108667 121119 111121 UNK_968.5762@22.050674 15417 17118 21892 8619 17047 8581 UNK_969.4071@10.317425 4525 5477 9734 7825 6342 7537 15461 6963 18582 UNK_970.0164@25.592915 72858 98610 3636 189893 308650 500317 293576 377191 105848 274961 151992 UNK_970.6392@22.169191 15929 27683 32959 32400 8986 43420 34159 42046 41432 41160 49142 21103 30306 40014 35041 UNK_970.6418@27.120754 9243 72726 UNK_970.6428@26.754124 13321 UNK_970.6445@26.904072 170793 56827 13802 131497 UNK_971.0119@26.82929 195389 310110 429200 258967 149368 150922 45365 104947 UNK_971.1831@4.847368 49869 64410 59891 63044 39108 60401 62980 69411 74541 58946 69211 60881 58528 66771 71525 UNK_972.0117@26.54354 2173 UNK_972.0214@26.277317 31164 142669 199500 220216 161252 220399 196098 110338 UNK_972.5469@22.562765 18895 16606 22831 26035 UNK_972.5567@22.794945 10338 UNK_973.5277@23.508396 87475 69375 6058 79997 145656 UNK_973.5322@23.269941 6429 UNK_974.6544@19.507792 10770 13084 10088 20380 14320 11087 20204 21203 8655 13532 16802 UNK_974.6592@23.412626 35940 2736 5145 37136 14256 39377 25700 27086 28872 2201 UNK_975.466@23.832632 23659 UNK_975.4745@24.225626 14317 19666 39120 14999 8298 94363 25701 UNK_975.4839@23.559566 49130 12003 27788 45794 43110 45708 28205 53115 UNK_976.0033@25.793385 15890 26556 24671 52005 24413 52027 69069 41105 13348 30014 UNK_976.5904@21.926771 138632 282899 316400 376266 472385 274495 432576 335442 167997 193105 275153 131653 249246 UNK_976.5911@21.899708 56900 212134 198273 223294 26451 321998 144801 264076 193605 70891 31412 108500 173412 125173 UNK_977.4889@24.60471 226125 266779 285986 291561 238540 27119 165660 236557 232211 211808 273957 UNK_977.4958@24.875343 4359 UNK_977.5018@23.549616 23292 29899 52623 8136 45049 7156 9497 37015 92732 15449 UNK_977.5271@22.82973 14084 UNK_977.5356@22.766506 14979 55225 63176 8144 49261 30999 30652 10570 15030 30238 25527 22746 27464 UNK_978.5743@22.693506 20517 1220 UNK_978.5791@22.423569 8307 3508 UNK_978.6005@21.966742 119682 330466 71156 370290 430980 296577 223713 266109 177449 276064 278983 223678 UNK_979.5103@22.299328 7572 8298 UNK_979.515@22.815798 21938 UNK_979.5162@22.534372 15329 7290 2768 16677 UNK_979.5164@23.930069 168403 10959 79992 114764 95595 113616 159446 106368 4399 127510 44656 134402 11707 36251 128513 UNK_979.5186@23.927767 163749 7266 91094 34863 95595 113486 159446 106368 4407 44656 134483 35702 128513 UNK_979.5232@23.773623 1520 UNK_979.8501@23.878107 54174 145273 29961 1211 18828 96487 57474 25056 32746 15120 UNK_980.0106@25.094511 8710 7228 126838 UNK_980.4227@13.089502 107629 195901 194067 196827 130115 215866 208994 229731 248899 231089 233173 169438 178456 204068 183737 UNK_980.6156@27.431452 29733 3262 32129 61412 13146 60053 89918 50513 105440 6837 43066 41412 101890 18955 UNK_981.4799@24.447014 65634 55396 71304 UNK_981.4836@24.235735 4423 7579 119533 UNK_981.4876@24.238066 4730 3310 25381 4182 13397 31040 34447 21574 119747 UNK_981.4939@22.836754 22485 18655 84019 13809 18252 15635 19626 10672 63277 UNK_981.4961@24.418118 3310 74845 4182 55454 34447 20571 102059 UNK_981.5005@22.702162 21615 26008 9983 59779 UNK_981.501@23.080725 18778 UNK_981.5276@23.917732 6963 2452 14715 5865 17412 17653 23409 UNK_981.528@23.715223 2995 25577 2195 20420 21343 UNK_981.8553@23.959606 4736 UNK_981.856@23.702694 19179 52500 60885 62869 23253 27801 45992 35964 UNK_982.6731@19.871613 1149339 3187069 3285264 2909909 1479681 2935808 3278301 3008111 4123198 4132738 3857487 2305741 2346453 3776233 3184120 UNK_982.6751@19.52988 63856 175537 185165 154487 81027 157057 183117 172509 244375 223360 205918 143955 136937 231854 160496 UNK_983.5038@24.605745 215154 207811 248915 204336 38120 162730 193980 197765 UNK_983.5084@24.607954 215154 207519 248915 219660 38120 162730 212413 193980 197765 238578 UNK_983.536@22.763247 74785 216111 281784 243790 31204 162694 157121 158327 262018 21428 126738 163731 59507 178428 UNK_983.5399@22.593033 11474 UNK_984.6355@22.349552 9064 18629 12894 5236 24561 20878 15957 10441 24540 18080 13568 18556 8657 UNK_985.1901@4.845209 17070 26055 28254 28973 13002 23774 26152 28803 32306 24595 34699 24272 22533 29106 26946 UNK_985.4377@13.033246 3792 9125 UNK_985.5097@24.446398 24771 21657 70542 24719 44993 74011 48607 90965 UNK_985.5134@25.17633 85092 42891 65879 19992 93854 24672 7080 68209 56853 69653 UNK_985.5191@24.978426 6032 7398 5385 UNK_986.5165@22.303509 10696 11522 11039 18071 6178 17031 12959 18768 15745 11212 9580 9168 UNK_986.5273@14.190269 7239 14031 15097 7240 18321 16074 16588 16618 13936 10851 12372 13012 15291 UNK_986.5443@22.547813 55791 196919 151650 210080 44078 231109 10455 174088 184436 102837 62611 71643 153521 UNK_987.9961@25.615667 4186 1695 1757 134069 205250 156372 8864 43637 UNK_988.4601@23.892235 10753 5618 7042 4441 UNK_988.5471@22.914251 5821 7307 5360 UNK_988.5533@22.558817 19156 13934 25996 28524 6144 31053 UNK_989.4905@23.300957 1488 UNK_989.4951@23.513365 20260 9346 3127 26513 2500 2984 28909 UNK_989.992@26.281263 124745 74136 101320 89471 61587 UNK_989.997@26.469599 2051 UNK_990.608@22.319286 10166 7742 14563 15225 17887 7930 13707 16491 14861 UNK_990.652@23.078249 22187 29930 35080 22899 15437 12168 14014 21269 24998 11685 21086 UNK_991.4807@23.074171 37283 25065 8361 3087 UNK_991.4844@23.286703 13930 23967 82729 UNK_991.4846@23.504263 79400 7307 62604 4674 4109 76791 43119 62652 121708 25705 5983 UNK_992.0447@25.120964 7584 6594 3155 7886 32920 49119 72394 114848 53664 9914 UNK_992.6184@21.910145 3361 UNK_992.6205@27.12075 12767 82180 UNK_992.6214@27.121601 12767 124047 59716 82180 UNK_992.6222@27.209406 112786 UNK_992.6225@26.938665 31086 75370 12131 6880 UNK_992.623@26.916904 251942 31086 195970 13251 189545 13699 12131 13449 6880 28734 167718 UNK_992.6247@26.803108 252171 194017 10896 13475 19680 28024 UNK_992.63@22.12373 38306 UNK_993.5076@23.53765 280972 8111 117968 153588 164247 23334 12116 129507 176291 335995 135757 20363 UNK_993.8939@26.307928 12451 67263 61467 75509 70185 79655 49404 77367 UNK_994.4875@23.888147 1532 25396 9693 10425 6005 4349 UNK_994.6366@28.234304 20720 143536 58780 94736 125501 102932 21951 165466 59767 14920 43952 102389 UNK_995.1444@4.851736 17353 22013 22295 23864 14707 20702 22162 23808 27458 20100 26940 19708 18679 22500 24933 UNK_995.5109@23.550402 284671 66318 107345 167440 13102 19523 14380 60265 218043 270012 131143 28766 UNK_995.845@23.635342 65774 171438 165617 107306 212921 17998 135506 176362 70393 124184 178471 177141 UNK_996.6349@22.772772 1232 7247 2349 7224 4197 UNK_996.7023@23.395926 14885 3157 17248 16321 18284 11276 UNK_997.5163@23.157204 1692 5017 UNK_997.5167@23.454357 74399 3180 8065 38616 4830 55605 47055 48301 2383 UNK_997.5297@23.445524 100646 34849 67926 78520 68908 3475 83232 36527 65206 121265 52800 URATE (CAS# 69-93-2); (M+H)+ 706215 402290 143991 139672 436828 420882 1009797 332001 337963 444669 592287 527342 32932 657848 488437 URATE (CAS# 69-93-2); (M+NA)+ 1072 6487 2904 URIDINE (CAS# 58-96-8); (M+H)+ 6861 21380 15331 5709 28875 15983 50399 31320 28500 23028 38069 29463 URIDINE (CAS# 58-96-8); (M+NA)+ 99675 164915 184009 167611 83997 183729 220320 185603 404371 291602 273719 161864 107713 263496 227627 URIDINE-5-MONOPHOSPHATE (CAS# 58-97-9); (M+H)+ 2492 2010 3972 1717 2699 UROCANATE (CAS# 104-98-3); (M+H)+ 36927 60064 URSODIOL (CAS# 128-13-2); (M+NA)+ 140891 166704 23339 VALINE (CAS# 72-18-4); (M+H)+ 4066898 2308218 3813284 1911429 3233541 2101873 2606800 2568803 2728385 2167647 2791210 1456826 2067112 2588297 3173523 VALINE (CAS# 72-18-4); (M+NA)+ 49558 160382 89807 249528 858339 58822 61804 56736 341461 41686 454242 25600 52150 498345 49311 VITAMIN B12 (CAS# 68-19-9); (M+2NA)+2 3037 1372 1712 11085 2487 1823 1183 1236 XANTHINE (CAS# 69-89-6); (M+H)+ 612555 629976 1029180 2888 1280 1075 2323 713619 XANTHOSINE (CAS# 146-80-5); (M+H)+ 29363 24926 23258 28412 3570 27276 57709 27870 49733 25835 39185 25279 25207 28755 38053 XANTHOSINE (CAS# 146-80-5); (M+NA)+ 39598 36877 43240 55628 88792 85587 4903 67083 10823 49168 97975 XANTHURENIC ACID (CAS# 59-00-7); (M+H)+ 53821 87096 115028 79209 10095 57466 113801 82698 98915 37554 153669 48134 ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+ 4374901 8262056 7876360 7739488 4461384 8703114 8235955 8494788 9806647 8256120 7988330 6391863 7025971 7922468 8137483 metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type (-)-COTININE (CAS# 486-56-6); (M+H)+ 176.0964 1.849 854019 (-)-SALSOLINOL (CAS# 27740-96-1); (M+H)+ 179.093 1.3 7157331 (2-AMINOETHYL)PHOSPHONATE (CAS# 2041-14-7); (M+H)+ 125.0231 1.014 339 1-AMINOCYCLOPROPANE-1-CARBOXYLATE (CAS# 22059-21-8); (M+H)+ 101.0468 0.976 5460234 1-METHYLADENOSINE (CAS# 15763-06-1); (M+H)+ 281.1113 3.038 27476 1-METHYLXANTHINE (CAS# 6136-37-4); (M+H)+ 166.0491 2.291 80220 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+ 356.2916 22.734 5283468 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+H)+[-H2O] 356.2893 22.883 5283468 1-OLEOYL-RAC-GLYCEROL (CAS# 111-03-5); (M+NA)+ 356.2932 22.728 5283468 10-HYDROXYDECANOATE (CAS# 1679-53-4); (M+NA)+ 188.1424 13.211 6991989 11-DEOXYCORTICOSTERONE (CAS# 64-85-7); (M+NA)+ 330.2184 17.005 6166 11-DEOXYCORTISOL (CAS# 152-58-9); (M+H)+ 346.2124 15.471 440707 11-DEOXYCORTISOL (CAS# 152-58-9); (M+NA)+ 346.2127 15.474 440707 16:0 LYSO PC (CAS# 17364-16-8); (M+H)+ 495.3318 22.283 460602 16:0 LYSO PC (CAS# 17364-16-8); (M+NA)+ 495.3343 22.286 460602 16:0-18:0 PC (CAS# 59403-51-9); (M+NA)+ 761.5969 25.741 18631368 18:0 LYSO-PE (CAS# 69747-55-3); (2M+NA)+ 481.3216 22.407 9547068 18:0 LYSO-PE (CAS# 69747-55-3); (M+H)+ 481.3137 22.514 9547068 18:0 LYSO-PE (CAS# 69747-55-3); (M+NA)+ 481.3132 22.444 9547068 2'-DEOXYGUANOSINE (CAS# 961-07-9); (M+H)+ 267.0965 1.803 187790 2'-DEOXYINOSINE (CAS# 890-38-0); (2M+NA)+ 252.0866 2.104 65058 2'-DEOXYINOSINE (CAS# 890-38-0); (M+NA)+ 252.0883 2.057 65058 2-DEOXY-D-GLUCOSE (CAS# 154-17-6); (M+NA)+ 164.0679 0.719 439268 2-HYDROXY-3-METHYLBUTYRIC ACID (CAS# 4026-18-0); (M+NA)+ 118.0638 3.529 853180 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M+H)+ 150.0344 3.138 11427 2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (CAS# 583-91-5); (M+NA)+ 150.0364 3.37 11427 2-HYDROXYBUTYRATE (CAS# ); (M+NA)+ 104.0478 1.774 11266 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+H)+ 146.0571 3.732 12046 2-METHYLGLUTARIC ACID (CAS# 18069-17-5); (M+NA)+ 146.0587 3.568 12046 2-METHYLPROPANAL OXIME (CAS# 151-00-8); (M+H)+[-H2O] 87.0689 0.728 9023 20:0 LYSO PC (CAS# 108341-80-6); (M+H)+ 551.3905 23.107 24779473 20:0 LYSO PC (CAS# 108341-80-6); (M+NA)+ 551.3994 23.061 24779473 24:0 SM (D18:1/24:0) (CAS# 60037-60-7); (M+NA)+ 814.6905 27.958 44260127 25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+H)+[-H2O] 402.3496 22.872 65094 25-HYDROXYCHOLESTEROL (CAS# 2140-46-7); (M+NA)+ 402.3507 22.61 65094 3'-CMP (CAS# 63-37-6); (M+H)+ 323.0513 0.975 66535 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+H)+ 182.0564 3.945 9378 3-(4-HYDROXYPHENYL)LACTATE (CAS# 6482-98-0); (M+NA)+ 182.0584 3.837 9378 3-DEHYDROSHIKIMATE (CAS# 2922-42-1); (M+H)+[-H2O] 172.0381 1.145 439774 3-DEHYDROXYCARNITINE (CAS# 407-64-7); (M+H)+ 145.109 0.701 725 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+H)+ 162.0521 1.285 1662 3-HYDROXY-3-METHYLGLUTARATE (CAS# 503-49-1); (M+NA)+ 162.0528 1.657 1662 3-HYDROXYBENZALDEHYDE (CAS# 100-83-4); (M+H)+[-H2O] 122.0373 4.84 101 3-HYDROXYBENZYL ALCOHOL (CAS# 620-24-6); (M+H)+ 124.0518 5.742 102 3-HYDROXYPROPANOATE (CAS# 503-66-2); (M+NA)+ 90.0323 0.991 68152 3-METHOXYTYROSINE (CAS# 4214-13-5); (M+H)+ 211.0858 2.035 9307 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+H)+ 146.0571 3.732 12284 3-METHYGLUTARIC ACID (CAS# 626-51-7); (M+NA)+ 146.0587 3.568 12284 3-METHYLADENINE (CAS# 5142-23-4); (M+H)+ 149.0707 0.761 1673 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+H)+[-H2O] 160.0722 5.743 12292 3-METHYLADIPIC ACID (CAS# 3058-01-3); (M+NA)+ 160.0738 5.603 12292 3-METHYLHISTAMINE (CAS# 644-42-8); (M+H)+ 125.0947 0.548 69520 3-METHYLXANTHINE (CAS# 1076-22-8); (M+H)+ 166.0489 2.306 70639 3-UREIDOPROPIONIC ACID (CAS# 462-88-4); (M+H)+ 132.0542 0.908 111 4-ACETAMIDOBUTANOATE (CAS# 3025-96-5); (M+NA)+ 145.0739 1.836 18189 4-AMINOBENZOATE (CAS# 150-13-0); (M+H)+ 137.0471 2.755 978 4-COUMARATE (CAS# 501-98-4); (M+H)+ 164.0475 7 637542 4-COUMARATE (CAS# 501-98-4); (M+H)+[-H2O] 164.0473 6.993 637542 4-HYDROXY-2-QUINOLINECARBOXYLIC ACID-KRYNURENIC ACID (CAS# 492-27-3); (M+H)+ 189.0435 4.965 3845 4-HYDROXY-3-METHOXY-BENZENEMETHANOL (CAS# 498-00-0); (M+H)+[-H2O] 154.0636 3.949 62348 4-HYDROXY-L-PROLINE (CAS# 2584-71-6); (M+H)+ 131.0595 0.654 440015 4-HYDROXYBENZALDEHYDE (CAS# 123-08-0); (M+H)+ 122.0376 5.002 126 4-METHYL-2-OXOVALERIC ACID (CAS# 816-66-0); (M+NA)+ 130.0631 4.693 70 4-PYRIDOXATE (CAS# 82-82-6); (M+H)+ 183.0535 1.955 6723 4-PYRIDOXATE (CAS# 82-82-6); (M+H)+[-H2O] 183.0541 1.981 6723 4-PYRIDOXATE (CAS# 82-82-6); (M+NA)+ 183.0529 1.909 6723 4-QUINOLINECARBOXYLIC ACID (CAS# 486-74-8); (M+H)+ 173.0472 5.02 10243 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+H)+ 297.092 4.544 439176 5'-METHYLTHIOADENOSINE (CAS# 2457-80-9); (M+NA)+ 297.0914 4.54 439176 5-AMINOLEVULINATE (CAS# 106-60-5); (M+H)+ 131.0571 0.652 137 5-AMINOLEVULINATE (CAS# 106-60-5); (M+NA)+ 131.0576 0.718 137 5-AMINOPENTANOATE (CAS# 660-88-8); (M+H)+ 117.079 0.706 138 5-HYDROXYINDOLEACETATE (CAS# 54-16-0); (M+H)+ 191.0594 4.322 1826 5-HYDROXYTRYPTOPHAN (CAS# 4350-09-8); (M+H)+ 220.0843 1.805 439280 5-METHYLCYTOSINE (CAS# 554-01-8); (2M+H)+ 125.0599 0.97 65040 5-OXOPROLINE (CAS# 4042-36-8); (M+H)+ 129.0432 1.159 7405 5-OXOPROLINE (CAS# 4042-36-8); (M+NA)+ 129.0433 1.2 7405 5-VALEROLACTONE (CAS# 542-28-9); (M+H)+ 100.0515 2.083 10953 5ALPHA-CHOLEST-7-EN-3BETA-OL (CAS# 80-99-9); (M+H)+[-H2O] 386.3552 24.631 65728 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+H)+[-H2O] 160.0724 5.743 385 6-CARBOXYHEXANOATE (CAS# 111-16-0); (M+NA)+ 160.0734 5.74 385 6-HYDROXYDOPAMINE (CAS# 0); (2M+H)+[-H2O] 169.0743 2.024 4624 ABRINE (CAS# 526-31-8); (M+H)+ 218.1034 3.573 160511 ACETAMINOPHEN (TN TYLENOL) (CAS# 103-90-2); (M+NA)+ 151.0634 3.001 1983 ADENINE (CAS# 73-24-5); (M+H)+ 135.0538 0.955 190 ADENOSINE (CAS# 58-61-7); (M+H)+ 267.0965 1.803 60961 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (2M+H)+ 347.0613 0.964 6083 ADENOSINE 5'-MONOPHOSPHATE (CAS# 61-19-8); (M+H)+ 347.0638 0.925 6083 ADENOSINE 5'-PHOSPHOSULFATE (CAS# 485-84-7); (M+NA)+ 427.0186 0.964 10238 ADIPIC ACID (CAS# 124-04-9 ); (M+H)+ 146.0571 3.732 196 ADIPIC ACID (CAS# 124-04-9 ); (M+NA)+ 146.0587 3.568 196 AHBA (CAS# 76045-71-1); (M+H)+ 153.0412 1.446 127115 ALANINE (CAS# 56-41-7); (M+H)+ 89.0481 1.018 5950 ALDOSTERONE (CAS# 52-39-1); (M+NA)+ 360.1916 12.581 5839 ALLANTOIN (CAS# 97-59-6); (M+NA)+ 158.0429 0.72 439714 ALLOSE (CAS# 2595-97-3); (M+H)+[-H2O] 180.0626 1.285 439507 ALLOSE (CAS# 2595-97-3); (M+NA)+[-H2O] 180.0633 1.657 439507 ALPHA-D-GALACTOSE 1-PHOSPHATE (CAS# 2255-14-3); (M+NA)+ 260.0316 0.826 123912 ALPHA-LINOLENIC ACID (CAS# 463-40-1); (M+NA)+ 278.2225 22.781 5280934 ANTHRANILATE (CAS# 118-92-3); (M+H)+ 137.0474 4.981 227 ARABINOSE (CAS# 147-81-9); (M+NA)+ 150.0542 0.926 66308 ASCORBATE (CAS# 50-81-7); (M+H)+[-H2O] 176.0312 1.133 54670067 ASPARAGINE (CAS# 70-47-3); (M+H)+ 132.0542 0.806 6267 ASPARAGINE (CAS# 70-47-3); (M+NA)+ 132.0532 0.911 6267 AZELAIC ACID (CAS# 123-99-9); (M+H)+[-H2O] 188.1049 10.797 2266 AZELAIC ACID (CAS# 123-99-9); (M+NA)+ 188.1052 10.801 2266 BENZOATE (CAS# 65-85-0); (M+H)+ 122.0376 4.919 243 BETA-ALANINE (CAS# 107-95-9); (M+H)+ 89.048 0.707 239 BETA-ALANYL-N(PAI)-METHYL-L-HISTIDINE (CAS# 584-85-0); (M+H)+ 240.1223 0.642 112072 BETA-MALTOSE (CAS# 69-79-4); (M+NA)+ 342.1161 0.714 439186 BETAINE (CAS# 107-43-7); (M+H)+ 117.079 0.7 247 BETAINE (CAS# 107-43-7); (M+NA)+ 117.0788 0.681 247 BILIRUBIN (CAS# 635-65-4); (M+H)+[-H2O] 584.2662 11.539 5280352 BILIVERDIN (CAS# 114-25-0); (M+H)+ 582.2489 18.681 5280353 BIOTIN (CAS# 58-85-5); (M+NA)+ 244.0883 6.308 11966127 BIS(2-ETHYLHEXYL)PHTHALATE (CAS# 117-81-7); (M+NA)+ 390.2773 23.123 8343 BIS-GAMMA-GLUTAMYLCYSTINE (CAS# 23052-19-9); (M+H)+ 498.1093 1.047 90657696 BIURET (CAS# 108-19-0); (M+NA)+ 103.038 1.009 7913 BOC-ALA-OH (CAS# 15761-38-3); (M+NA)+ 189.1002 9.344 85082 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+H)+ 643.4994 23.337 46891735 C12 GALACTOSYL(BETA) CERAMIDE (D18:1/12:0) (CAS# 41613-14-3); (M+NA)+ 643.4973 23.509 46891735 CAFFEINE (CAS# 58-08-2); (M+H)+ 194.0807 5.964 2519 CAFFEINE (CAS# 58-08-2); (M+NA)+ 194.0807 5.758 2519 CARNOSINE (CAS# 305-84-0); (M+H)+ 226.1084 0.621 439224 CELLOBIOSE (CAS# 528-50-7); (M+NA)+ 342.1195 0.714 294 CHOLATE (CAS# 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65063 DUMP (CAS# 964-26-1); (M+NA)+ 308.0431 1.132 65063 ELAIDIC ACID (CAS# 112-79-8); (M+NA)+ 282.2567 22.844 637517 EPINEPHRINE (CAS# 51-43-4); (M+H)+ 183.0877 0.672 5816 EPINEPHRINE (CAS# 51-43-4); (M+H)+[-H2O] 183.0882 0.813 5816 ERUCIC ACID (CAS# 112-86-7); (M+NA)+ 338.3205 23.632 5281116 ERYTHRITOL (CAS# 149-32-6); (M+NA)+ 122.0591 0.873 222285 FERULATE (CAS# 1135-24-6); (M+H)+ 194.0565 8.182 445858 FRUCTOSE (CAS# 57-48-7); (M+NA)+ 180.0635 0.657 5984 GALACTURONIC ACID (CAS# 91510-62-2); (M+NA)+[-H2O] 194.0441 0.832 84740 GAMMA-BUTYROLACTONE (CAS# 96-48-0); (M+H)+ 86.0374 2.065 7302 GAMMA-LINOLENIC ACID (CAS# 506-26-3); (M+NA)+ 278.2225 22.781 5280933 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (2M+NA)+ 346.1386 8.614 6466 GIBBERELLIC ACID [ISTD] (CAS# 77-06-5); (M+NA)+ 346.145 8.557 6466 GLUCOSE (CAS# 50-99-7); (2M+NA)+ 180.0649 0.683 5793 GLUCOSE (CAS# 50-99-7); (2M+NA)+[-H2O] 180.0645 0.714 5793 GLUCOSE (CAS# 50-99-7); (M+NA)+ 180.0634 0.663 5793 GLUTAMATE (CAS# 56-86-0); (M+H)+[-H2O] 147.0533 0.662 33032 GLUTAMINE (CAS# 56-85-9); (M+NA)+ 146.0691 0.643 5961 GLUTARATE (CAS# 110-94-1); (M+NA)+ 132.0435 2.065 743 GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 612.1518 1.364 124886 GLUTATHIONE (CAS# 27025-41-8); (M+H2)+2 612.1545 1.371 124886 GLYCERALDEHYDE (CAS# 367-47-5); (2M+H)+[-H2O] 90.0309 1.293 79014 GLYCERALDEHYDE (CAS# 367-47-5); (2M+NA)+[-H2O] 90.0317 1.658 79014 GLYCINE (CAS# 56-40-6); (M+H)+ 75.0322 0.806 750 GLYCOCHENODEOXYCHOLATE (CAS# 640-79-9); (M+NA)+ 449.3144 20.388 9548796 GLYCOCHOLATE (CAS# 475-31-0); (M+NA)+ 465.3088 18.839 10140 GUAIFENESIN (CAS# 93-14-1); (M+NA)+ 198.0897 7.743 3516 GUANINE (CAS# 73-40-5); (M+H)+ 151.0494 1.009 764 GUANOSINE (CAS# 118-00-3); (M+H)+ 283.0929 1.845 6802 GUANOSINE (CAS# 118-00-3); (M+NA)+ 283.0907 1.82 6802 GUANOSINE 5'-PHOSPHATE (CAS# 85-32-5); (M+H)+ 363.0592 0.991 6804 HIPPURATE (CAS# 495-69-2); (M+H)+ 179.0586 4.84 464 HIPPURATE (CAS# 495-69-2); (M+NA)+ 179.0585 4.841 464 HISTAMINE (CAS# 51-45-6); (M+H)+ 111.0792 0.553 774 HOMOGENTISATE (CAS# 451-13-8); (M+H)+ 168.0408 2.192 780 HOMOSERINE (CAS# 672-15-1); (M+H)+ 119.0591 0.711 12647 HOMOSERINE (CAS# 672-15-1); (M+NA)+ 119.0592 0.654 12647 HOMOVANILLATE (CAS# 306-08-1); (M+NA)+ 182.0562 5.736 1738 HYPOXANTHINE (CAS# 68-94-0); (M+H)+ 136.0391 1.131 790 HYPOXANTHINE (CAS# 68-94-0); (M+NA)+ 136.0388 1.131 790 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+H)+[-H2O] 236.1029 12.969 10444113 IBUPROFEN CARBOXYLIC ACID (CAS# 15935-54-3); (M+NA)+ 236.1054 13.076 10444113 INDOLE (CAS# 120-72-9); (2M+NA)+ 117.0585 6.53 798 INDOLE-3-ACETALDEHYDE (CAS# 2591-98-2); (M+H)+ 159.0689 1.85 800 INDOLE-3-ACETATE (CAS# 87-51-4); (M+H)+ 175.0637 8.451 802 INDOLE-3-ACETATE (CAS# 87-51-4); (M+NA)+ 175.0645 8.459 802 INDOLE-3-ETHANOL (CAS# 526-55-6); (M+H)+ 161.083 8.571 10685 INDOLE-3-PYRUVIC ACID (CAS# 392-12-1); (M+NA)+ 203.0591 10.628 803 INOSINE (CAS# 58-63-9); (M+H)+ 268.0824 1.825 6021 INOSINE (CAS# 58-63-9); (M+NA)+ 268.0814 1.821 6021 ISOLEUCINE (CAS# 73-32-5); (M+H)+ 131.095 1.621 6306 ISOLEUCINE (CAS# 73-32-5); (M+NA)+ 131.0952 1.58 6306 ITACONATE (CAS# 97-65-4); (M+H)+[-H2O] 130.0269 1.835 811 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+H)+ 210.1245 13.214 5281166 JASMONIC ACID [ISTD] (CAS# 77026-92-7); (M+NA)+ 210.1262 13.211 5281166 KYNURENINE (CAS# 343-65-7); (M+H)+ 208.085 2.193 161166 KYNURENINE (CAS# 343-65-7); (M+NA)+ 208.0853 2.181 161166 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+ 119.0591 0.74 99289 L-ALLOTHREONINE (CAS# 28954-12-3); (M+H)+[-H2O] 119.0573 0.906 99289 L-ARGININE (CAS# 74-79-3); (M+NA)+ 174.1103 0.627 6322 L-ARGININE-(GUANIDINEIMINO-15N2) [ISTD] (CAS# ); (M+H)+ 176.1058 0.679 16217579 L-CARNITINE (CAS# 541-15-1); (M+H)+ 161.1051 0.667 10917 L-HISTIDINE (CAS# 71-00-1); (M+H)+ 155.0691 0.758 6274 L-HISTIDINE (CAS# 71-00-1); (M+NA)+ 155.0705 0.641 6274 L-ORNITHINE (CAS# 70-26-8); (M+H)+ 132.0893 0.553 6262 L-TRYPTOPHAN-15N2 [ISTD] (CAS# ); (M+H)+ 206.085 3.66 16217285 LACTOSE (CAS# 63-42-3); (M+NA)+ 342.1195 0.714 440995 LANTHIONINE (CAS# 3183-08-2); (M+H)+ 208.0504 0.937 102950 LAUROYLCARNITINE (CAS# 25518-54-1); (M+H)+ 343.2715 17.99 168381 LAUROYLCARNITINE (CAS# 25518-54-1); (M+NA)+ 343.2715 17.991 168381 LEUCINE (CAS# 328-39-2); (M+H)+ 131.095 1.629 6106 LEUCINE (CAS# 328-39-2); (M+NA)+ 131.0952 1.606 6106 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+ 336.229 20.736 5280492 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+H)+[-H2O] 336.2284 20.897 5280492 LEUKOTRIENE B4 (CAS# 71160-24-2); (M+NA)+ 336.2302 20.857 5280492 LIPOAMIDE (CAS# 940-69-2); (M+NA)+ 205.0599 10.481 863 LITHOCHOLIC ACID (CAS# 434-13-9); (M+NA)+ 376.2968 22.433 9903 LOPERAMIDE (CAS# 34552-83-5); (M+H)+ 476.2215 14.935 3955 LYSINE (CAS# 56-87-1); (M+H)+ 146.1057 0.553 5962 LYSINE (CAS# 56-87-1); (M+NA)+ 146.1054 0.566 5962 MALATE (CAS# 636-61-3); (M+NA)+ 134.0227 0.834 222656 MALEIC ACID (CAS# 110-16-7); (M+H)+ 116.012 0.941 444266 MALTOSE (CAS# 69-79-4); (M+NA)+ 342.1161 0.714 439186 MANNOSE-6-PHOSPHATE (CAS# 3672-15-9); (M+NA)+ 260.0316 0.826 439198 MELIBIOSE (CAS# 585-99-9); (M+NA)+ 342.1164 0.714 440658 METHIONINE (CAS# 63-68-3); (M+H)+ 149.0514 1.014 6137 METHYL BETA-D-GALACTOSIDE (CAS# 1824-94-8); (M+NA)+ 194.078 0.764 94214 METHYL INDOLE-3-ACETATE (CAS# 1912-33-0); (M+NA)+ 189.0801 11.738 74706 METHYL JASMONATE (CAS# 1211-29-6); (M+NA)+ 224.1411 16.014 5281929 METHYLMALONATE (CAS# 516-05-2); (M+NA)+ 118.0267 1.311 487 MEVALONIC ACID (CAS# 674-26-0); (M+NA)+ 148.0732 1.73 439230 MEVALONIC ACID (CAS# 674-26-0); (M+NA)+[-H2O] 148.0739 1.631 439230 MONO-METHYL GLUTARATE (CAS# 1501-27-5); (M+NA)+ 146.0587 3.568 73917 MYO-INOSITOL (CAS# 87-89-8); (M+NA)+ 180.0634 0.657 892 N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+H)+ 169.0841 0.651 64969 N(PAI)-METHYL-L-HISTIDINE (CAS# 332-80-9); (M+NA)+ 169.0856 0.641 64969 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+H)+ 246.0996 8.008 439917 N-ACETYL-D-TRYPTOPHAN (CAS# 2280-01-5); (M+NA)+ 246.1026 8.009 439917 N-ACETYL-DL-GLUTAMIC ACID (CAS# 5817-08-3); (M+NA)+ 189.0641 1.311 185 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+ 191.0615 4.095 448580 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+H)+[-H2O] 191.0603 3.991 448580 N-ACETYL-DL-METHIONINE (CAS# 1115-47-5); (M+NA)+ 191.0617 4.095 448580 N-ACETYL-DL-SERINE (CAS# 97-14-3); (M+H)+[-H2O] 147.054 0.761 65249 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+H)+[-H2O] 131.0595 1.326 88064 N-ACETYL-L-ALANINE (CAS# 97-69-8); (M+NA)+ 131.0589 1.445 88064 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+H)+[-H2O] 175.0474 0.673 65065 N-ACETYL-L-ASPARTIC ACID (CAS# 997-55-7); (M+NA)+ 175.0491 0.994 65065 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+H)+ 173.1049 7.226 75619 N-ACETYL-L-LEUCINE (CAS# 1188-21-2); (M+NA)+ 173.1055 7.209 75619 N-ACETYL-L-PHENYLALANINE (CAS# 2018-61-3); (M+NA)+ 207.0907 7.775 74839 N-ACETYLGLYCINE (CAS# 543-24-8); (M+H)+ 117.0427 0.802 1097 N-ACETYLGLYCINE (CAS# 543-24-8); (M+NA)+ 117.0416 0.933 1097 N-ALPHA-ACETYL-L-LYSINE (CAS# 1946-82-3); (M+H)+ 188.1146 0.817 92907 N-CYCLOHEXYLFORMAMIDE (CAS# 766-93-8); (M+NA)+ 127.099 7.98 13017 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+H)+[-H2O] 161.0685 2.026 439377 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+ 161.0677 1.938 439377 N-METHYL-L-GLUTAMATE (CAS# 6753-62-4); (M+NA)+[-H2O] 161.07 2.012 439377 N-METHYLNICOTINATE (CAS# 535-83-1); (M+H)+ 137.0469 0.704 5570 N-OLEOYLGLYCINE (CAS# 2601-90-3); (M+NA)+ 339.2764 22.594 6436908 NICOTINAMIDE (CAS# 98-92-0); (M+H)+ 122.0478 1.143 936 NICOTINATE (CAS# 59-67-6); (M+H)+ 123.0312 0.985 938 NICOTINIC ACID ADENINE DINUCLEOTIDE PHOSPHATE (CAS# 5502-96-5); (M+NA)+ 744.0645 1.611 52942300 NONANOATE (CAS# 112-05-0); (M+NA)+ 158.1294 13.267 8158 NORADRENALINE (CAS# 51-41-2); (M+H)+ 169.0753 0.651 951 NORADRENALINE (CAS# 51-41-2); (M+H)+[-H2O] 169.0728 0.75 951 NORLEUCINE (CAS# 327-57-1); (M+H)+ 131.095 1.629 21236 NORMETANEPHRINE (CAS# 0); (M+H)+[-H2O] 183.0897 2.537 688100 NORVALINE (CAS# 6600-40-4); (M+H)+ 117.0791 0.907 65098 NORVALINE (CAS# 6600-40-4); M+[-CO2H] 117.0798 0.907 65098 O-ACETYLCARNITINE (CAS# 461-77-8); (M+H)+ 203.1161 0.964 18230 O-SUCCINYL-L-HOMOSERINE (CAS# 1492-23-5); (M+H)+ 219.0724 0.624 439406 OLEIC ACID (CAS# 112-80-1); (M+NA)+ 282.2567 22.575 445639 OPHTHALMIC ACID (CAS# 495-27-2); (M+H)+ 289.1273 1.229 7018721 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+2H)+2 612.1545 1.371 65359 OXIDIZED GLUTATHIONE (CAS# 27025-41-8); (M+H)+ 612.1519 1.364 65359 PALATINOSE (CAS# 343336-76-5); (M+NA)+ 342.1164 0.714 439559 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+H)+ 399.334 21.363 11953816 PALMITOYLCARNITINE (CAS# 2364-67-2); (M+NA)+ 399.3351 21.365 11953816 PANTOLACTONE (CAS# 599-04-2); (M+H)+[-H2O] 130.0626 2.865 439368 PANTOTHENATE (CAS# 79-83-4); (M+H)+ 219.1114 3.289 6613 PANTOTHENATE (CAS# 79-83-4); (M+NA)+ 219.1113 3.288 6613 PARAXANTHINE (CAS# 611-59-6); (M+NA)+ 180.0641 4.265 4687 PHENYL ACETATE (CAS# 122-79-2); (M+H)+ 136.0537 3.949 999 PHENYLACETIC ACID (CAS# 103-82-2); (M+H)+ 136.0537 3.949 999 PHENYLALANINE (CAS# 63-91-2); (M+H)+ 165.0792 2.537 6140 PHENYLALANINE (CAS# 63-91-2); (M+NA)+ 165.0792 2.539 6140 PHYLLOQUINONE (CAS# 84-80-0); (M+H)+ 450.3526 26.041 4812 PICOLINIC ACID (CAS# 98-98-6); (M+H)+ 123.0312 0.985 1018 PINITOL (CAS# 10284-63-6); (M+NA)+ 194.078 0.764 164619 PIPECOLATE (CAS# 535-75-1); (M+H)+ 129.079 0.697 849 PIPECOLATE (CAS# 535-75-1); (M+NA)+ 129.0782 0.675 849 PROGESTERONE (CAS# 57-83-0); (M+H)+ 314.2219 19.86 5994 PROGESTERONE (CAS# 57-83-0); (M+NA)+ 314.2275 19.358 5994 PROLINE (CAS# 147-85-3); (M+H)+ 115.0635 0.68 145742 PROLINE (CAS# 147-85-3); (M+NA)+ 115.0642 0.707 145742 PROSTAGLANDIN E2 (CAS# 363-24-6); (M+NA)+ 352.224 16.726 5280360 PYRIDOXAL (CAS# 66-72-8); (M+H)+ 167.0566 1.683 1050 PYRIDOXAL (CAS# 66-72-8); (M+H)+[-H2O] 167.0578 1.959 1050 QUINOLIN-2-OL (CAS# 59-31-4); (M+H)+ 145.0529 7.793 6038 QUINOLIN-2-OL (CAS# 59-31-4); (M+NA)+ 145.0533 7.787 6038 RAC-GLYCEROL 1-MYRISTATE (CAS# 75685-84-6); (M+NA)+ 302.2434 22.12 79050 RAFFINOSE (CAS# 512-69-6); (M+NA)+ 504.1687 0.721 439242 RETINOATE (CAS# 302-79-4); (M+H)+ 300.2068 20.602 444795 RIBOFLAVIN (CAS# 83-88-5); (M+H)+ 376.1406 7.675 493570 RIBOSE (CAS# 50-69-1); (M+K)+ 150.0523 0.931 5779 RIBOSE (CAS# 50-69-1); (M+NA)+ 150.0533 0.899 5779 RIBOSE 5-PHOSPHATE (CAS# 4300-28-1); (M+NA)+ 230.0183 0.787 439167 S-ADENOSYL-L-HOMOCYSTEINE (CAS# 979-92-0); (M+H)+ 384.1228 1.546 439155 S-ADENOSYLMETHIONINE (CAS# 29908-03-0); (M+H)+ 398.1356 0.898 34755 SALICYLURIC ACID (CAS# 487-54-7); (M+NA)+ 195.0548 6.253 10253 SARCOSINE (CAS# 107-97-1); (M+H)+ 89.048 0.707 1088 SEBACIC ACID (CAS# 111-20-6); (M+H)+[-H2O] 202.12 13.018 5192 SEBACIC ACID (CAS# 111-20-6); (M+NA)+ 202.1213 12.894 5192 SERINE (CAS# 56-45-1); (M+H)+ 105.0417 1.009 617 SEROTONIN (CAS# 50-67-9); (M+H)+ 176.0964 1.849 5202 SEROTONIN (CAS# 50-67-9); (M+NA)+ 176.0939 1.808 5202 SHIKIMATE (CAS# 138-59-0); (M+H)+[-H2O] 174.0532 1.109 8742 SN-GLYCERO-3-PHOSPHOCHOLINE (CAS# 28319-77-9); (M+H)+ 257.1034 0.649 439285 SPERMIDINE (CAS# 124-20-9); (M+H)+ 145.1578 0.573 1102 SPHINGANINE (CAS# 764-22-7); (M+H)+ 301.2954 20.931 644260 SPHINGANINE (CAS# 764-22-7); (M+NA)+ 301.2957 21.035 644260 SQUALENE (CAS# 111-02-4); (M+K)+ 410.3939 24.379 5280370 STACHYOSE (CAS# 54261-98-2); (M+NA)+ 666.223 0.723 439531 SUBERIC ACID (CAS# 505-48-6); (M+H)+[-H2O] 174.0883 8.306 10457 SUBERIC ACID (CAS# 505-48-6); (M+NA)+ 174.0896 8.311 10457 SUCROSE (CAS# 57-50-1); (M+NA)+ 342.1161 0.714 5988 TAURINE (CAS# 107-35-7); (M+H)+ 125.0158 0.732 1123 TAURINE (CAS# 107-35-7); (M+NA)+ 125.0143 0.738 1123 TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+H)+[-H2O] 499.298 20.483 387316 TAUROCHENODEOXYCHOLATE (CAS# 516-35-8); (M+NA)+ 499.293 20.211 387316 TAUROCHOLATE (CAS# 81-24-3); (M+H)+[-H2O] 515.2889 18.264 6675 TAUROCHOLATE (CAS# 81-24-3); (M+NA)+ 515.2911 18.209 6675 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+H)+ 483.2991 21.868 439763 TAUROLITHOCHOLATE (CAS# 516-90-5); (M+NA)+ 483.3024 21.673 439763 THEOBROMINE (CAS# 83-67-0); (M+NA)+ 180.064 3.425 5429 THEOPHYLLINE (CAS# 58-55-9); (M+NA)+ 180.0641 4.239 2153 THIAMIN (CAS# 59-43-8); M+ 265.1101 0.671 1130 THREONINE (CAS# 72-19-5); (M+H)+[-H2O] 119.0573 0.962 6288 THROMBOXANE B2 (CAS# 54397-85-2); (M+NA)+ 370.2326 16.586 5283137 THYMIDINE (CAS# 50-89-5); (M+NA)+ 242.0912 2.777 5789 THYMIDINE 5'-MONOPHOSPHATE (CAS# 365-07-1); (M+H)+ 322.0544 1.765 12803287 THYROXINE (CAS# 51-48-9); (M+H)+ 776.6925 16.279 5819 TRANS-4-HYDROXYPROLINE (CAS# 51-35-4); (M+H)+ 131.0595 0.654 5810 TRANS-ACONITATE (CAS# 4023-65-8); (M+NA)+ 174.0151 1.166 444212 TRICARBALLYLIC ACID (CAS# 99-14-9); (M+H)+[-H2O] 176.0314 1.133 14925 TRICARBALLYLIC ACID (CAS# 99-14-9); (M+NA)+ 176.0331 0.958 14925 TRIMETHYLAMINE (CAS# 75-50-3); (M+H)+ 59.074 0.952 1146 TRYPTOPHAN (CAS# 73-22-3); (M+H)+ 204.0887 3.66 6305 TRYPTOPHAN (CAS# 73-22-3); (M+NA)+ 204.0893 3.66 6305 TRYPTOPHANAMIDE (CAS# 20696-57-5); (M+H)+ 203.1065 2.942 439356 TYROSINE (CAS# 60-18-4); (M+H)+ 181.0742 1.353 6057 TYROSINE (CAS# 60-18-4); (M+NA)+ 181.0728 1.349 6057 UDP-N-ACETYL-D-GLUCOSAMINE (CAS# 528-04-1); (M+H)+ 607.087 1.605 445675 UNK_100.0014@0.5360399 100.0014 0.536 UNK_1003.5111@24.22105 1003.5111 24.221 UNK_1003.5193@23.899248 1003.5193 23.899 UNK_1004.6247@22.058638 1004.6247 22.059 UNK_1004.6333@22.434988 1004.6333 22.435 UNK_1005.5334@24.031404 1005.5334 24.031 UNK_1005.5347@23.951408 1005.5347 23.951 UNK_1006.6348@22.335741 1006.6348 22.336 UNK_1006.6423@22.61804 1006.6423 22.618 UNK_1008.6112@21.877092 1008.6112 21.877 UNK_1008.6168@21.719078 1008.6168 21.719 UNK_1012.6061@22.613567 1012.6061 22.614 UNK_1012.6153@22.310173 1012.6153 22.31 UNK_1013.4617@23.526157 1013.4617 23.526 UNK_1018.6796@23.398628 1018.6796 23.399 UNK_102.0473@2.5358787 102.0473 2.536 UNK_1021.0257@22.487894 1021.0257 22.488 UNK_1022.636@21.941849 1022.636 21.942 UNK_1023.47@24.504118 1023.47 24.504 UNK_1025.1041@4.8447886 1025.1041 4.845 UNK_1028.6156@22.334784 1028.6156 22.335 UNK_1028.6165@22.334784 1028.6165 22.335 UNK_103.046@1.0122378 103.046 1.012 UNK_103.1@22.226667 103.1 22.227 UNK_1030.5446@14.454197 1030.5446 14.454 UNK_1034.6539@23.068422 1034.6539 23.068 UNK_1036.6439@22.12561 1036.6439 22.126 UNK_1037.3951@10.3258 1037.3951 10.326 UNK_1038.6256@21.413332 1038.6256 21.413 UNK_104.0267@4.840638 104.0267 4.841 UNK_1044.58@21.916935 1044.58 21.917 UNK_1046.3073@12.434558 1046.3073 12.435 UNK_1046.6147@22.378157 1046.6147 22.378 UNK_1046.6154@22.252806 1046.6154 22.253 UNK_1050.6003@22.339062 1050.6003 22.339 UNK_1050.6525@22.3168 1050.6525 22.317 UNK_1052.6158@22.201733 1052.6158 22.202 UNK_1052.6361@21.71642 1052.6361 21.716 UNK_1053.392@9.433198 1053.392 9.433 UNK_1054.5553@12.238828 1054.5553 12.239 UNK_1054.6248@22.494205 1054.6248 22.494 UNK_1054.6259@22.045807 1054.6259 22.046 UNK_1054.6292@22.302921 1054.6292 22.303 UNK_1056.6176@22.270262 1056.6176 22.27 UNK_1059.5626@8.2855215 1059.5626 8.286 UNK_1059.5646@7.9668074 1059.5646 7.967 UNK_1059.6453@14.519976 1059.6453 14.52 UNK_1062.7073@23.391758 1062.7073 23.392 UNK_1063.0936@23.393587 1063.0936 23.394 UNK_1063.4958@12.845292 1063.4958 12.845 UNK_1066.57@22.343601 1066.57 22.344 UNK_1066.6241@19.866653 1066.6241 19.867 UNK_1066.6567@21.944828 1066.6567 21.945 UNK_1068.299@12.435279 1068.299 12.435 UNK_1074.575@14.695226 1074.575 14.695 UNK_1076.6135@22.041643 1076.6135 22.042 UNK_1076.6158@22.16537 1076.6158 22.165 UNK_1078.6136@22.164825 1078.6136 22.165 UNK_1078.6149@22.375088 1078.6149 22.375 UNK_1078.6184@22.660278 1078.6184 22.66 UNK_1078.6946@22.812487 1078.6946 22.812 UNK_1078.6964@23.064514 1078.6964 23.065 UNK_1078.6987@22.570944 1078.6987 22.571 UNK_1080.6586@22.491396 1080.6586 22.491 UNK_1080.6733@22.128561 1080.6733 22.129 UNK_1081.045@22.483326 1081.045 22.483 UNK_1081.0508@22.736113 1081.0508 22.736 UNK_1081.0577@22.35382 1081.0577 22.354 UNK_1084.6743@22.77126 1084.6743 22.771 UNK_1084.678@23.029808 1084.678 23.03 UNK_1084.6805@22.46588 1084.6805 22.466 UNK_109.0018@0.5367199 109.0018 0.537 UNK_1094.0114@13.066741 1094.0114 13.067 UNK_1094.5276@12.787091 1094.5276 12.787 UNK_1094.6895@22.303839 1094.6895 22.304 UNK_1096.6667@21.713675 1096.6667 21.714 UNK_1098.5879@22.023827 1098.5879 22.024 UNK_1098.5928@22.369781 1098.5928 22.37 UNK_1100.6146@22.431095 1100.6146 22.431 UNK_1100.6237@22.086376 1100.6237 22.086 UNK_1100.6237@22.283363 1100.6237 22.283 UNK_1100.6313@22.067749 1100.6313 22.068 UNK_1102.5066@12.455999 1102.5066 12.456 UNK_1103.592@14.511234 1103.592 14.511 UNK_1106.6709@22.296463 1106.6709 22.296 UNK_1106.7299@23.382004 1106.7299 23.382 UNK_1107.1536@23.355564 1107.1536 23.356 UNK_1108.666@22.773651 1108.666 22.774 UNK_1108.6708@22.455833 1108.6708 22.456 UNK_1110.684@21.948946 1110.684 21.949 UNK_1114.5747@22.155233 1114.5747 22.155 UNK_1120.5907@22.164331 1120.5907 22.164 UNK_1122.7144@22.559946 1122.7144 22.56 UNK_1122.7261@23.059586 1122.7261 23.06 UNK_1124.4515@8.095793 1124.4515 8.096 UNK_1124.6982@22.123173 1124.6982 22.123 UNK_1125.4684@23.538866 1125.4684 23.539 UNK_1125.5873@14.515177 1125.5873 14.515 UNK_113.06@0.68644416 113.06 0.686 UNK_113.0843@4.5284376 113.0843 4.528 UNK_113.9806@0.53535986 113.9806 0.535 UNK_1134.6104@19.872574 1134.6104 19.873 UNK_1138.1943@22.961174 1138.1943 22.961 UNK_1138.2013@23.217096 1138.2013 23.217 UNK_1138.7013@22.291006 1138.7013 22.291 UNK_1140.6946@21.71329 1140.6946 21.713 UNK_1144.672@22.318298 1144.672 22.318 UNK_1146.5941@22.16872 1146.5941 22.169 UNK_115.0485@1.8796307 115.0485 1.88 UNK_115.0636@0.6956798 115.0636 0.696 UNK_115.0965@0.73075 115.0965 0.731 UNK_115.0998@1.0825413 115.0998 1.083 UNK_1150.7566@23.374628 1150.7566 23.375 UNK_1152.699@22.670574 1152.699 22.671 UNK_1152.7015@22.450861 1152.7015 22.451 UNK_1153.428@24.507122 1153.428 24.507 UNK_1153.7487@22.746498 1153.7487 22.746 UNK_1154.7065@21.932932 1154.7065 21.933 UNK_1164.4973@18.69423 1164.4973 18.694 UNK_1164.5931@22.269089 1164.5931 22.269 UNK_1166.7361@22.568647 1166.7361 22.569 UNK_1166.7498@23.055162 1166.7498 23.055 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19.092 UNK_426.1737@21.777884 426.1737 21.778 UNK_426.2494@22.11454 426.2494 22.115 UNK_426.2812@22.594368 426.2812 22.594 UNK_426.3389@23.380062 426.3389 23.38 UNK_427.1814@8.084371 427.1814 8.084 UNK_427.1839@8.477396 427.1839 8.477 UNK_427.1959@8.36737 427.1959 8.367 UNK_427.3647@21.870316 427.3647 21.87 UNK_428.2325@16.453163 428.2325 16.453 UNK_428.2512@18.355412 428.2512 18.355 UNK_428.2517@18.643742 428.2517 18.644 UNK_428.2531@21.729074 428.2531 21.729 UNK_428.2573@22.256512 428.2573 22.257 UNK_428.263@22.35476 428.263 22.355 UNK_428.3038@22.331388 428.3038 22.331 UNK_429.1236@10.797988 429.1236 10.798 UNK_429.2937@22.42619 429.2937 22.426 UNK_429.3809@21.787268 429.3809 21.787 UNK_430.0961@8.561688 430.0961 8.562 UNK_430.1323@10.7892065 430.1323 10.789 UNK_430.1619@22.859749 430.1619 22.86 UNK_430.2222@21.673376 430.2222 21.673 UNK_430.2659@20.53355 430.2659 20.534 UNK_430.2684@18.479826 430.2684 18.48 UNK_430.2703@19.981329 430.2703 19.981 UNK_430.2786@22.923805 430.2786 22.924 UNK_430.3074@22.827023 430.3074 22.827 UNK_431.2298@1.6259195 431.2298 1.626 UNK_431.2321@16.520134 431.2321 16.52 UNK_431.3082@20.247477 431.3082 20.247 UNK_432.0289@12.435452 432.0289 12.435 UNK_432.1898@21.781357 432.1898 21.781 UNK_432.2174@21.292501 432.2174 21.293 UNK_432.2188@20.49436 432.2188 20.494 UNK_433.2409@18.047054 433.2409 18.047 UNK_434.1643@22.621603 434.1643 22.622 UNK_434.2791@22.605265 434.2791 22.605 UNK_434.3392@23.61304 434.3392 23.613 UNK_434.4722@23.621346 434.4722 23.621 UNK_435.3048@22.46224 435.3048 22.462 UNK_435.3366@23.185484 435.3366 23.185 UNK_436.1814@22.830965 436.1814 22.831 UNK_436.1874@18.479958 436.1874 18.48 UNK_436.1877@19.33439 436.1877 19.334 UNK_436.1882@17.621614 436.1882 17.622 UNK_436.1914@20.278347 436.1914 20.278 UNK_436.1918@19.743034 436.1918 19.743 UNK_436.2293@8.797329 436.2293 8.797 UNK_436.3336@23.322056 436.3336 23.322 UNK_436.348@23.855122 436.348 23.855 UNK_436.4838@23.391987 436.4838 23.392 UNK_436.4843@23.973314 436.4843 23.973 UNK_436.4864@23.668486 436.4864 23.668 UNK_437.3401@24.106026 437.3401 24.106 UNK_438.1271@6.433102 438.1271 6.433 UNK_438.222@18.738852 438.222 18.739 UNK_438.245@14.888725 438.245 14.889 UNK_438.2555@8.641381 438.2555 8.641 UNK_438.3067@22.036707 438.3067 22.037 UNK_438.3071@21.83807 438.3071 21.838 UNK_439.1432@9.510307 439.1432 9.51 UNK_440.1112@9.810306 440.1112 9.81 UNK_440.2924@23.450562 440.2924 23.451 UNK_440.4334@23.518871 440.4334 23.519 UNK_442.2187@17.177267 442.2187 17.177 UNK_442.3071@22.766813 442.3071 22.767 UNK_442.3222@22.569536 442.3222 22.57 UNK_444.1765@1.8330393 444.1765 1.833 UNK_444.2309@22.026215 444.2309 22.026 UNK_444.2731@20.24787 444.2731 20.248 UNK_444.2849@20.626204 444.2849 20.626 UNK_444.3203@23.534391 444.3203 23.534 UNK_444.3221@19.54601 444.3221 19.546 UNK_444.3622@23.930664 444.3622 23.931 UNK_444.4425@22.92918 444.4425 22.929 UNK_445.1848@9.33937 445.1848 9.339 UNK_445.2327@16.516996 445.2327 16.517 UNK_445.2423@17.881676 445.2423 17.882 UNK_445.2476@18.473635 445.2476 18.474 UNK_446.1284@3.6633587 446.1284 3.663 UNK_447.3296@21.18371 447.3296 21.184 UNK_448.2056@15.10135 448.2056 15.101 UNK_448.2118@17.55973 448.2118 17.56 UNK_448.2798@22.95415 448.2798 22.954 UNK_448.2813@21.787325 448.2813 21.787 UNK_448.2979@22.57289 448.2979 22.573 UNK_448.2984@22.478205 448.2984 22.478 UNK_448.3398@17.444479 448.3398 17.444 UNK_448.349@22.978157 448.349 22.978 UNK_448.358@23.857676 448.358 23.858 UNK_448.4262@25.186935 448.4262 25.187 UNK_449.3164@20.683401 449.3164 20.683 UNK_449.344@21.626663 449.344 21.627 UNK_450.2109@8.794099 450.2109 8.794 UNK_450.2713@21.315817 450.2713 21.316 UNK_450.3467@23.643131 450.3467 23.643 UNK_450.4931@23.611128 450.4931 23.611 UNK_452.1559@7.153827 452.1559 7.154 UNK_452.1683@19.334244 452.1683 19.334 UNK_452.1811@18.783903 452.1811 18.784 UNK_452.1929@19.884209 452.1929 19.884 UNK_452.2392@19.480434 452.2392 19.48 UNK_452.2833@21.213427 452.2833 21.213 UNK_452.2853@22.030695 452.2853 22.031 UNK_452.2907@21.968342 452.2907 21.968 UNK_452.3293@23.909895 452.3293 23.91 UNK_452.3314@24.015633 452.3314 24.016 UNK_453.2898@22.300404 453.2898 22.3 UNK_454.1589@20.675173 454.1589 20.675 UNK_454.2341@14.892007 454.2341 14.892 UNK_454.2985@22.408407 454.2985 22.408 UNK_454.3025@21.792492 454.3025 21.792 UNK_454.3075@23.574354 454.3075 23.574 UNK_454.3235@22.920301 454.3235 22.92 UNK_454.4512@23.16474 454.4512 23.165 UNK_454.7597@23.573267 454.7597 23.573 UNK_455.3191@18.63904 455.3191 18.639 UNK_456.2155@21.659973 456.2155 21.66 UNK_456.2173@8.773052 456.2173 8.773 UNK_456.2288@21.907476 456.2288 21.907 UNK_456.2577@7.1780024 456.2577 7.178 UNK_456.3317@22.819273 456.3317 22.819 UNK_456.3399@22.803823 456.3399 22.804 UNK_457.2134@17.71084 457.2134 17.711 UNK_457.2399@17.9612 457.2399 17.961 UNK_457.3403@19.442995 457.3403 19.443 UNK_457.8504@0.5807599 457.8504 0.581 UNK_458.1684@22.550932 458.1684 22.551 UNK_458.1837@10.789565 458.1837 10.79 UNK_458.1945@23.216774 458.1945 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UNK_506.3948@23.918594 506.3948 23.919 UNK_507.9726@8.370093 507.9726 8.37 UNK_508.2247@10.788353 508.2247 10.788 UNK_508.2763@16.21449 508.2763 16.214 UNK_508.2807@16.833948 508.2807 16.834 UNK_508.2833@18.035814 508.2833 18.036 UNK_508.2837@16.974405 508.2837 16.974 UNK_508.3094@20.080301 508.3094 20.08 UNK_508.3572@22.704203 508.3572 22.704 UNK_509.2967@6.4892898 509.2967 6.489 UNK_509.3058@22.299 509.3058 22.299 UNK_509.3487@22.58403 509.3487 22.584 UNK_509.9934@8.38106 509.9934 8.381 UNK_510.2072@22.007082 510.2072 22.007 UNK_510.2775@18.572086 510.2775 18.572 UNK_510.2922@17.51805 510.2922 17.518 UNK_510.2949@18.077688 510.2949 18.078 UNK_510.2954@17.791523 510.2954 17.792 UNK_510.295@18.729546 510.295 18.73 UNK_510.2966@17.016422 510.2966 17.016 UNK_510.2973@18.137058 510.2973 18.137 UNK_510.297@16.914099 510.297 16.914 UNK_510.2995@15.692591 510.2995 15.693 UNK_511.3272@19.48408 511.3272 19.484 UNK_512.3063@15.83189 512.3063 15.832 UNK_512.3072@16.427391 512.3072 16.427 UNK_512.3107@17.124561 512.3107 17.125 UNK_512.3427@22.273676 512.3427 22.274 UNK_512.5033@22.736113 512.5033 22.736 UNK_513.2842@21.633387 513.2842 21.633 UNK_513.2865@21.441902 513.2865 21.442 UNK_513.3053@21.092793 513.3053 21.093 UNK_513.3069@19.334745 513.3069 19.335 UNK_513.3077@17.625185 513.3077 17.625 UNK_513.3124@18.52276 513.3124 18.523 UNK_514.3704@22.969995 514.3704 22.97 UNK_514.3714@23.130703 514.3714 23.131 UNK_514.3715@23.023163 514.3715 23.023 UNK_514.3915@23.607155 514.3915 23.607 UNK_515.3179@21.556456 515.3179 21.556 UNK_516.0109@8.380669 516.0109 8.381 UNK_517.3163@22.325264 517.3163 22.325 UNK_518.3018@19.864292 518.3018 19.864 UNK_518.3219@18.200548 518.3219 18.201 UNK_518.3226@17.87402 518.3226 17.874 UNK_518.3227@18.929855 518.3227 18.93 UNK_518.322@18.612682 518.322 18.613 UNK_518.3882@23.102417 518.3882 23.102 UNK_519.3319@22.154331 519.3319 22.154 UNK_519.3414@8.291626 519.3414 8.292 UNK_520.1345@22.538828 520.1345 22.539 UNK_521.2553@22.134487 521.2553 22.134 UNK_521.3425@22.28042 521.3425 22.28 UNK_521.3486@22.45391 521.3486 22.454 UNK_521.5901@22.656399 521.5901 22.656 UNK_522.1516@22.774137 522.1516 22.774 UNK_522.2002@6.4055495 522.2002 6.406 UNK_522.2007@7.1308913 522.2007 7.131 UNK_522.2868@18.587685 522.2868 18.588 UNK_523.2699@22.122566 523.2699 22.123 UNK_523.3632@22.757324 523.3632 22.757 UNK_523.6488@22.30819 523.6488 22.308 UNK_524.1635@22.969557 524.1635 22.97 UNK_524.2759@15.048706 524.2759 15.049 UNK_524.2766@15.732949 524.2766 15.733 UNK_524.2812@10.157379 524.2812 10.157 UNK_524.2911@21.468521 524.2911 21.469 UNK_524.3113@19.301027 524.3113 19.301 UNK_525.2434@16.511951 525.2434 16.512 UNK_525.2948@22.105713 525.2948 22.106 UNK_525.2972@22.130054 525.2972 22.13 UNK_525.4007@19.874214 525.4007 19.874 UNK_526.1527@22.52225 526.1527 22.522 UNK_526.1802@23.188347 526.1802 23.188 UNK_526.2004@21.281757 526.2004 21.282 UNK_526.2366@14.907884 526.2366 14.908 UNK_526.2751@16.927671 526.2751 16.928 UNK_526.3779@23.2128 526.3779 23.213 UNK_527.2403@3.7396638 527.2403 3.74 UNK_527.3024@21.859121 527.3024 21.859 UNK_527.3344@22.563961 527.3344 22.564 UNK_528.1685@22.787222 528.1685 22.787 UNK_528.2172@6.403248 528.2172 6.403 UNK_528.2172@7.1317863 528.2172 7.132 UNK_528.3942@23.151625 528.3942 23.152 UNK_529.3142@22.139772 529.3142 22.14 UNK_529.3178@22.234983 529.3178 22.235 UNK_529.3495@22.724142 529.3495 22.724 UNK_529.3511@22.688915 529.3511 22.689 UNK_530.1838@22.92675 530.1838 22.927 UNK_530.2147@20.268236 530.2147 20.268 UNK_530.2382@16.84786 530.2382 16.848 UNK_530.395@23.301367 530.395 23.301 UNK_530.3992@23.984615 530.3992 23.985 UNK_530.5894@23.024166 530.5894 23.024 UNK_530.591@23.29345 530.591 23.293 UNK_531.3653@22.98087 531.3653 22.981 UNK_532.1996@23.20489 532.1996 23.205 UNK_532.2497@14.880568 532.2497 14.881 UNK_532.4133@24.051785 532.4133 24.052 UNK_532.5313@22.871395 532.5313 22.871 UNK_533.182@2.5414789 533.182 2.541 UNK_533.2789@22.313221 533.2789 22.313 UNK_533.2845@22.300657 533.2845 22.301 UNK_533.3114@19.406052 533.3114 19.406 UNK_533.311@21.727312 533.311 21.727 UNK_533.312@19.093773 533.312 19.094 UNK_533.3139@18.69229 533.3139 18.692 UNK_533.3171@21.869844 533.3171 21.87 UNK_534.296@18.950409 534.296 18.95 UNK_534.2983@17.879578 534.2983 17.88 UNK_534.3176@16.989714 534.3176 16.99 UNK_534.3189@16.328266 534.3189 16.328 UNK_534.3935@22.680693 534.3935 22.681 UNK_535.1809@2.4051514 535.1809 2.405 UNK_535.2369@16.360634 535.2369 16.361 UNK_535.2589@15.665113 535.2589 15.665 UNK_535.3268@19.901773 535.3268 19.902 UNK_536.0275@13.088661 536.0275 13.089 UNK_536.1618@1.8366792 536.1618 1.837 UNK_536.1857@12.489612 536.1857 12.49 UNK_536.2163@13.085975 536.2163 13.086 UNK_536.2479@12.494789 536.2479 12.495 UNK_536.3315@21.93163 536.3315 21.932 UNK_536.388@25.425743 536.388 25.426 UNK_537.2733@18.323292 537.2733 18.323 UNK_537.274@15.623214 537.274 15.623 UNK_537.2997@21.15654 537.2997 21.157 UNK_538.1046@22.474436 538.1046 22.474 UNK_538.2846@17.03439 538.2846 17.034 UNK_538.3646@22.928041 538.3646 22.928 UNK_539.3004@21.835468 539.3004 21.835 UNK_539.3006@21.652578 539.3006 21.653 UNK_540.1141@24.049604 540.1141 24.05 UNK_540.2145@21.67138 540.2145 21.671 UNK_542.2005@12.4855585 542.2005 12.486 UNK_543.1109@24.014545 543.1109 24.015 UNK_543.331@22.446941 543.331 22.447 UNK_543.5339@22.416237 543.5339 22.416 UNK_545.2868@18.478973 545.2868 18.479 UNK_545.3464@22.475628 545.3464 22.476 UNK_545.5256@22.85096 545.5256 22.851 UNK_545.5585@22.908697 545.5585 22.909 UNK_546.2634@10.099361 546.2634 10.099 UNK_546.3247@10.736423 546.3247 10.736 UNK_546.5712@9.229186 546.5712 9.229 UNK_546.9044@9.234361 546.9044 9.234 UNK_547.2379@9.235204 547.2379 9.235 UNK_548.1442@12.430406 548.1442 12.43 UNK_548.2329@4.356996 548.2329 4.357 UNK_548.6831@22.438448 548.6831 22.438 UNK_548.6857@22.713493 548.6857 22.713 UNK_548.6863@22.217697 548.6863 22.218 UNK_549.3083@17.718828 549.3083 17.719 UNK_549.3107@17.853691 549.3107 17.854 UNK_549.311@18.011478 549.311 18.011 UNK_549.3812@22.831465 549.3812 22.831 UNK_549.6215@22.707052 549.6215 22.707 UNK_550.184@21.53926 550.184 21.539 UNK_550.1864@21.67855 550.1864 21.679 UNK_550.3442@22.212818 550.3442 22.213 UNK_550.622@22.787626 550.622 22.788 UNK_550.8072@22.163252 550.8072 22.163 UNK_550.8217@22.281675 550.8217 22.282 UNK_551.2596@21.638527 551.2596 21.639 UNK_551.322@18.03862 551.322 18.039 UNK_552.2524@22.576468 552.2524 22.576 UNK_552.3831@23.89462 552.3831 23.895 UNK_552.4483@26.463644 552.4483 26.464 UNK_553.2391@15.610968 553.2391 15.611 UNK_553.2464@18.225306 553.2464 18.225 UNK_553.2651@18.478962 553.2651 18.479 UNK_553.9005@9.228419 553.9005 9.228 UNK_554.1877@13.098178 554.1877 13.098 UNK_554.2347@9.226985 554.2347 9.227 UNK_554.2806@17.30127 554.2806 17.301 UNK_554.5685@9.236096 554.5685 9.236 UNK_555.1298@1.1798127 555.1298 1.18 UNK_555.2939@19.257732 555.2939 19.258 UNK_555.2953@20.011047 555.2953 20.011 UNK_555.2954@20.887983 555.2954 20.888 UNK_555.2979@19.8189 555.2979 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22.895 UNK_789.42@22.704206 789.42 22.704 UNK_789.55@22.266783 789.55 22.267 UNK_789.5609@24.686222 789.5609 24.686 UNK_789.5648@25.149385 789.5648 25.149 UNK_789.5696@24.958073 789.5696 24.958 UNK_790.5231@23.894003 790.5231 23.894 UNK_791.4693@23.932434 791.4693 23.932 UNK_791.8679@23.356377 791.8679 23.356 UNK_791.8734@23.559147 791.8734 23.559 UNK_791.9361@25.717524 791.9361 25.718 UNK_792.1089@23.236895 792.1089 23.237 UNK_792.2229@5.2547355 792.2229 5.255 UNK_792.4667@22.281843 792.4667 22.282 UNK_792.5356@24.235907 792.5356 24.236 UNK_793.4998@23.949148 793.4998 23.949 UNK_793.5268@23.526943 793.5268 23.527 UNK_793.5285@22.485191 793.5285 22.485 UNK_793.5944@25.939754 793.5944 25.94 UNK_794.2178@12.433717 794.2178 12.434 UNK_794.2596@22.550194 794.2596 22.55 UNK_794.3273@16.902313 794.3273 16.902 UNK_794.3282@17.543724 794.3282 17.544 UNK_794.651@22.415174 794.651 22.415 UNK_794.9323@26.177256 794.9323 26.177 UNK_795.5003@24.30477 795.5003 24.305 UNK_795.5114@24.59301 795.5114 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128-13-2); (M+NA)+ 392.2923 21.677 31401 VALINE (CAS# 72-18-4); (M+H)+ 117.0791 0.907 6287 VALINE (CAS# 72-18-4); (M+NA)+ 117.0785 0.877 6287 VITAMIN B12 (CAS# 68-19-9); (M+2NA)+2 1354.5688 7.017 118701016 XANTHINE (CAS# 69-89-6); (M+H)+ 152.0349 1.184 1188 XANTHOSINE (CAS# 146-80-5); (M+H)+ 284.0759 2.305 64959 XANTHOSINE (CAS# 146-80-5); (M+NA)+ 284.0775 2.248 64959 XANTHURENIC ACID (CAS# 59-00-7); (M+H)+ 205.0372 4.671 5699 ZEATIN [ISTD] (CAS# 13114-27-7); (M+H)+ 219.1124 3.944 449093